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Sample records for acetone methyl ethyl

  1. Methyl ethyl ketone (MEK)

    Integrated Risk Information System (IRIS)

    Methyl ethyl ketone ( MEK ) ( CASRN 78 - 93 - 3 ) Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Nonc

  2. Catalytic purification of wastewaters containing formaldehyde, methyl alcohol, and acetone

    SciTech Connect

    Rachkovskaya, L.N.; Anisiforov, G.I.; Levitskii, E.A.; Kundo, N.N.

    1982-01-10

    A catalytic method for purification of wastewaters containing alcohols, aldehydes, and ketones is described in the literature. A current of steam containing gaseous organic compounds is passed over a complete-oxidation catalyst at temperatures of 250-700/sup 0/C. The organic compounds are oxidized to carbon dioxide. The main drawback of this method is that the wastewater must be evaporated and the vapor heated to high temperatures, involving a high consumption of fuel. Methods of liquid-phase catalytic oxidation under pressure are free from this drawback. A patent describes liquid-phase oxidation of phenol, analine, nitrobenzene, glycol, and dimethylformamide at temperatures of 275-300/sup 0/C under air pressures up to 100 atm in presence of oxides of copper, chromium, and zinc; a metallic catalyst consisting of copper, chromium, and manganese; copper oxide deposited on magnesium silicate. In a contact time of 8-10 min the degree of oxidation is 90-99%. It is known that liquid-phase oxidation of formaldehyde without a catalyst at 200/sup 0/C and 120 atm with a contact time of 4 h results in 80% oxidation of formaldehyde to methyl formate undergoes 10% conversion into acetic acid, while methyl alcohol is not oxidized at all. In this communication we describe liquid-phase catalytic oxidation of model wastewater containing formaldehyde, methyl alcohol, and acetone at temperatures up to 250/sup 0/C and oxygen pressures up to 20 atm.

  3. Acetone

    Integrated Risk Information System (IRIS)

    Acetone ; CASRN 67 - 64 - 1 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic Effects )

  4. IRIS TOXICOLOGICAL REVIEW OF METHYL ETHYL KETONE (2003 Final)

    EPA Science Inventory

    EPA is announcing the release of the final report, "Toxicological Review of Methyl Ethyl Ketone: in support of the Integrated Risk Information System (IRIS)". The updated Summary for Methyl Ethyl Ketone and accompanying Quickview have also been added to the IRIS Database.

  5. EXTRACTION OF TETRAVALENT PLUTONIUM VALUES WITH METHYL ETHYL KETONE, METHYL ISOBUTYL KETONE ACETOPHENONE OR MENTHONE

    DOEpatents

    Seaborg, G.T.

    1961-08-01

    A process is described for extracting tetravalent plutonium from an aqueous acid solution with methyl ethyl ketone, methyl isobutyl ketone, or acetophenone and with the extraction of either tetravalent or hexavalent plutonium into menthone. (AEC)

  6. 40 CFR 799.2700 - Methyl ethyl ketoxime.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... CONTROL ACT (CONTINUED) IDENTIFICATION OF SPECIFIC CHEMICAL SUBSTANCE AND MIXTURE TESTING REQUIREMENTS Specific Chemical Test Rules § 799.2700 Methyl ethyl ketoxime. (a) Identification of test substance. (1... signs of cytotoxicity (e.g., a change in the ratio of polychromatic to normochromatic erythrocytes)...

  7. 40 CFR 799.2700 - Methyl ethyl ketoxime.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... CONTROL ACT (CONTINUED) IDENTIFICATION OF SPECIFIC CHEMICAL SUBSTANCE AND MIXTURE TESTING REQUIREMENTS Specific Chemical Test Rules § 799.2700 Methyl ethyl ketoxime. (a) Identification of test substance. (1... signs of cytotoxicity (e.g., a change in the ratio of polychromatic to normochromatic erythrocytes)...

  8. 40 CFR 799.2700 - Methyl ethyl ketoxime.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 32 2011-07-01 2011-07-01 false Methyl ethyl ketoxime. 799.2700 Section 799.2700 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT (CONTINUED) IDENTIFICATION OF SPECIFIC CHEMICAL SUBSTANCE AND MIXTURE TESTING REQUIREMENTS Specific Chemical Test Rules § 799.2700...

  9. 40 CFR 721.10326 - 2-Propenoic acid, 2-methyl-, methyl ester, polymer with butyl 2-propenoate, ethyl 2-propenoate...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... ester, polymer with butyl 2-propenoate, ethyl 2-propenoate, zinc 2-methyl-2-propenoate (1:2) and zinc 2... 2-Propenoic acid, 2-methyl-, methyl ester, polymer with butyl 2-propenoate, ethyl 2-propenoate, zinc 2-methyl-2-propenoate (1:2) and zinc 2-propenoate (1:2), 2,2'-(1,2-diazenediyl)bis - and...

  10. Reactions of methyl and ethyl radicals with uranium hexafluoride

    NASA Astrophysics Data System (ADS)

    Lyman, John L.; Laguna, Glenn

    1985-01-01

    We have measured the rates of reaction of both methyl and ethyl radicals with uranium hexafluoride (UF6) in the gas phase. The method we used was to photolyze samples of UF6 in the presence of either methane or ethane. The radicals produced by reaction of fluorine atoms with these species then react with either themselves or with UF6. We inferred the rate constants from ratios of the reaction products and the published rate constants for radical recombination. The diagnostic technique was gas chromatography. The resulting rate constants for reaction with UF6 were (1.6±0.8)×10-14 cm3 molecule-1 s-1 for methyl radicals and (4±2)×10-11 cm3 molecule-1 s-1 for ethyl radicals.

  11. 21 CFR 172.872 - Methyl ethyl cellulose.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... a cellulose ether having the general formula [C6H(10 -x-y)O5(CH3)x(C2H5)y]n, where x is the number of methyl groups and y is the number of ethyl groups. The average value of x is 0.3 and the average... the dry sample. (2) The viscosity of an aqueous solution, 2.5 grams of the material in 100...

  12. 21 CFR 172.872 - Methyl ethyl cellulose.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... a cellulose ether having the general formula [C6H(10 -x-y)O5(CH3)x(C2H5)y]n, where x is the number of methyl groups and y is the number of ethyl groups. The average value of x is 0.3 and the average... the dry sample. (2) The viscosity of an aqueous solution, 2.5 grams of the material in 100...

  13. GENOTOXICITY OF ACRYLIC ACID, METHYL ACRYLATE, ETHYL ACRYLATE, METHYL METHACRYLATE, AND ETHYL METHACRYLATE IN L5178Y MOUSE LYMPHOMA CELLS (JOURNAL VERSION)

    EPA Science Inventory

    A series of monomeric acrylate/methacrylate esters (methyl acrylate, ethyl acrylate, methyl methacrylate, and ethyl methacrylate) as well as acrylic acid were examined for genotoxic activity in L5178Y mouse lymphoma cells without exogenous activation. All five compounds induced c...

  14. DISCOVERY OF METHYL ACETATE AND GAUCHE ETHYL FORMATE IN ORION

    SciTech Connect

    Tercero, B.; Cernicharo, J.; Lopez, A.; Caro, G. M. Munoz; Kleiner, I.; Nguyen, H. V. L. E-mail: jcernicharo@cab.inta-csic.es E-mail: munozcg@cab.inta-csic.es E-mail: nguyen@pc.rwth-aachen.de

    2013-06-10

    We report on the discovery of methyl acetate, CH{sub 3}COOCH{sub 3}, through the detection of a large number of rotational lines from each one of the spin states of the molecule: AA species (A{sub 1} or A{sub 2}), EA species (E{sub 1}), AE species (E{sub 2}), and EE species (E{sub 3} or E{sub 4}). We also report, for the first time in space, the detection of the gauche conformer of ethyl formate, CH{sub 3}CH{sub 2}OCOH, in the same source. The trans conformer is also detected for the first time outside the Galactic center source SgrB2. From the derived velocity of the emission of methyl acetate, we conclude that it arises mainly from the compact ridge region with a total column density of (4.2 {+-} 0.5) Multiplication-Sign 10{sup 15} cm{sup -2}. The derived rotational temperature is 150 K. The column density for each conformer of ethyl formate, trans and gauche, is (4.5 {+-} 1.0) Multiplication-Sign 10{sup 14} cm{sup -2}. Their abundance ratio indicates a kinetic temperature of 135 K for the emitting gas and suggests that gas-phase reactions could participate efficiently in the formation of both conformers in addition to cold ice mantle reactions on the surface of dust grains.

  15. Ozonolysis at vegetation surfaces. a source of acetone, 4-oxopentanal, 6-methyl-5-hepten-2-one, and geranyl acetone in the troposphere

    NASA Astrophysics Data System (ADS)

    Fruekilde, P.; Hjorth, J.; Jensen, N. R.; Kotzias, D.; Larsen, B.

    The present study gives a possible explanation for the ubiquitous occurrence of 6-methyl-5-hepten-2-one and acetone in ambient air and reports for the first time on a widespread occurrence of geranyl acetone and 4-oxopentanal. We have conducted a series of laboratory experiments in which it is demonstrated that significant amounts of geranyl acetone, 6-methyl-5-hepten-2-one (6-MHO), 4-oxopentanal (4-OPA), and acetone are formed by the reaction of ozone with foliage of common vegetation in the Mediterranean area ( Quercus ilex>Citrus sinensis>Quercus suber>Quercus freinetto>Pinus pinea). In order to rule out biological formation, epicuticular waxes were extracted from the leaves, dispersed on glass wool and allowed to react with a flow of artificial air. Significant amounts of 6-MHO and 4-OPA were formed at ozone concentrations of 50-100 ppbv, but not at zero ozone. A number of terpenoids common in vegetation contain the structural element necessary for ozonolytic formation of 6-MHO. Two sesquiterpenes (nerolidol; farnesol), and a triterpene (squalene) selected as representative test compounds were demonstrated to be strong precursors for acetone, 4-OPA, and 6-MHO. Squalene was also a strong precursor for geranyl acetone. The atmospheric lifetime of geranyl acetone and 6-MHO is less than 1 h under typical conditions. For the present study, we have synthesized 4-OPA and investigated the kinetics of its gas-phase reaction with OH, NO 3, and O 3. A tropospheric lifetime longer than 17 h under typical conditions was calculated from the measured reaction rate constants, which explains the tropospheric occurrence of 4-OPA. It is concluded that future atmospheric chemistry investigations should included geranyl acetone, 6-MHO, and 4-OPA. In a separate experiment it was demonstrated that human skin lipid which contains squalene as a major component is a strong precursor for the four above-mentioned compounds plus nonanal and decanal. The accidental touching of material

  16. Photooxidation of Acetone on TiO2(110): Conversion to Acetate via Methyl Radical Ejection

    SciTech Connect

    Henderson, Michael A.

    2005-06-23

    It is generally held that radicals form and participate in heterogeneous photocatalytic processes on oxide surfaces, although understanding the mechanistic origins and fates of such species is difficult. In this study, photodesorption and thermal desorption techniques show that acetone is converted into acetate on the surface of TiO(110) in a two step process that involves, first, a thermal reaction between acetone and coadsorbed oxygen to make a surface acetone-oxygen complex, followed second by a photochemical reaction that ejects a methyl radical from the surface and converts the acetone-oxygen complex into acetate. Designation of the photodesorption species to methyl radicals was confirmed using isotopically labeled acetone. The yield of photodesorbed methyl radicals correlates well with the amount depleted of acetone and with the yield of acetate left on the surface, both gauged using post-irradiation temperature programmed desorption (TPD). The thermal reaction between adsorbed acetone and oxygen to form the acetone-oxygen complex exhibits an approximate activation barrier of about 10 kJ/mol. A prerequisite to this reaction is the presence of surface Ti?? sites that enable O? adsorption. Creation of these sites by vacuum reduction of the surface prior to acetone and oxygen co-adsorption results in an initial spike in the photodecomposition rate, but replenishment of these sites by photolytic means (i.e., by trapping excited electrons at the surface) appears to be a slow step a sustained reaction. Evidence in this study for the ejection of organic radicals from the surface during photo-oxidation catalysis on TiO provides support for mechanistic pathways that involve both adsorbed and non-adsorbed species.

  17. 40 CFR 721.1085 - Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzenamine,4,4â²-methylenebis[N-ethyl-N-methyl-. 721.1085 Section 721.1085 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1085 Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-. (a)...

  18. 40 CFR 721.1085 - Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzenamine,4,4â²-methylenebis[N-ethyl-N-methyl-. 721.1085 Section 721.1085 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1085 Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-. (a)...

  19. 40 CFR 721.1085 - Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzenamine,4,4â²-methylenebis[N-ethyl-N-methyl-. 721.1085 Section 721.1085 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1085 Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-. (a)...

  20. 40 CFR 721.1085 - Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzenamine,4,4â²-methylenebis[N-ethyl-N-methyl-. 721.1085 Section 721.1085 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1085 Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-. (a)...

  1. 40 CFR 721.10326 - 2-Propenoic acid, 2-methyl-, methyl ester, polymer with butyl 2-propenoate, ethyl 2-propenoate...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... ester, polymer with butyl 2-propenoate, ethyl 2-propenoate, zinc 2-methyl-2-propenoate (1:2) and zinc 2...-propenoate, zinc 2-methyl-2-propenoate (1:2) and zinc 2-propenoate (1:2), 2,2′-(1,2-diazenediyl)bis - and 2,2... butyl 2-propenoate, ethyl 2-propenoate, zinc 2-methyl-2-propenoate (1:2) and zinc 2-propenoate (1:2),...

  2. 40 CFR 721.10326 - 2-Propenoic acid, 2-methyl-, methyl ester, polymer with butyl 2-propenoate, ethyl 2-propenoate...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... ester, polymer with butyl 2-propenoate, ethyl 2-propenoate, zinc 2-methyl-2-propenoate (1:2) and zinc 2...-propenoate, zinc 2-methyl-2-propenoate (1:2) and zinc 2-propenoate (1:2), 2,2′-(1,2-diazenediyl)bis - and 2,2... butyl 2-propenoate, ethyl 2-propenoate, zinc 2-methyl-2-propenoate (1:2) and zinc 2-propenoate (1:2),...

  3. Searching for trans ethyl methyl ether in Orion KL⋆

    NASA Astrophysics Data System (ADS)

    Tercero, B.; Cernicharo, J.; López, A.; Brouillet, N.; Kolesniková, L.; Motiyenko, R. A.; Margulès, L.; Alonso, J. L.; Guillemin, J.-C.

    2015-10-01

    We report on the tentative detection of trans ethyl methyl ether (tEME), t-CH3CH2OCH3, through the identification of a large number of rotational lines from each one of the spin states of the molecule towards Orion KL. We also search for gauche-trans-n-propanol, Gt-n-CH3CH2CH2OH, an isomer of tEME in the same source. We have identified lines of both species in the IRAM 30 m line survey and in the ALMA Science Verification data. We have obtained ALMA maps to establish the spatial distribution of these species. Whereas tEME mainly arises from the compact ridge component of Orion, Gt-n-propanol appears at the emission peak of ethanol (south hot core). The derived column densities of these species at the location of their emission peaks are ≤(4.0 ± 0.8) × 1015 cm-2 and ≤(1.0 ± 0.2) × 1015 cm-2 for tEME and Gt-n-propanol, respectively. The rotational temperature is ~100 K for both molecules. We also provide maps of CH3OCOH, CH3CH2OCOH, CH3OCH3, CH3OH, and CH3CH2OH to compare the distribution of these organic saturated O-bearing species containing methyl and ethyl groups in this region. Abundance ratios of related species and upper limits to the abundances of non-detected ethers are provided. We derive an abundance ratio N(CH3OCH3)/N(tEME) ≥ 150 in the compact ridge of Orion. This paper makes use of the following ALMA data: ADS/JAO.ALMA#2011.0.00009.SV. ALMA is a partnership of ESO (representing its member states), NSF (USA), and NINS (Japan) with NRC (Canada), NSC, and ASIAA (Taiwan), and KASI (Republic of Korea), in cooperation with the Republic of Chile. The Joint ALMA Observatory is operated by ESO, AUI/NRAO, and NAOJ. This work was also based on observations carried out with the IRAM 30-m telescope. IRAM is supported by INSU/CNRS (France), MPG (Germany), and IGN (Spain).Appendix A is available in electronic form at http://www.aanda.org

  4. PERSISTENCE OF METHYL AND ETHYL PARATHION FOLLOWING SPILLAGE ON CONCRETE SURFACES

    EPA Science Inventory

    Tests were carried out to determine the potential hazard of spillage of the pesticides, methyl parathion and ethyl parathion, on concrete surfaces. Results indicated that although a toxic hazard exists, especially for potential contamination of foodstuff, when liquid concentrates...

  5. Controlled Degradation of Poly(Ethyl Cyanoacrylate-Co-Methyl Methacrylate)(PECA-Co-PMMA) Copolymers

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This paper describes a method for modifying poly(ethyl cyanoacrylate) in order to control the degradation and the stability as well as the glass transition temperatures. Copolymers of poly(ethyl cyanoacrylate-co-methyl methacrylate) (PECA-co-PMMA) with various compositions were synthesized by free ...

  6. Promotion of dropwise condensation of ethyl alcohol, methyl alcohol, and acetone by polytetrafluoroethylene

    NASA Technical Reports Server (NTRS)

    Kirby, C. E.

    1972-01-01

    Coating condensing surfaces with thin layer of nonpolar Teflon results in dropwise condensation of polar organic vapor. Greater heat transfer coefficients are produced increasing effectiveness of condensing system. Investigation shows that vapors with strong dipole moment tend to condense dropwise.

  7. Coulometric generation of hydrogen ions by oxidation of mercury in methyl ethyl ketone, methyl isobutyl ketone and cyclohexanone.

    PubMed

    Mihajlović, R P; Joksimović, V M; Mihajlović, Lj V

    2003-11-01

    Mercury(II)-chloride reacts with anhydrous methyl ethyl ketone, methyl isobutyl ketone and cyclohexanone in a precise stoichiometry ratio (1:2), and weakly ionized compounds of mercury with ketones are formed and equivalent quantity of HCl is released. The application of a mercury anode for the quantitative generation of H(+) ions in 0.25 M sodium perchlorate in anhydrous methyl ethyl ketone, methyl isobutyl ketone and cyclohexanone has been investigated. Current/potentials curves for the solvents, titrated bases, indicator and mercury showed that in these solvents mercury is oxidized at potentials much more negative than those for the titrated bases and other components present in the solution. The protons generated in this way have been used for the titration of some organic bases, with either visual or potentiometric end-point detection. The oxidation of mercury in methyl ethyl ketone, methyl isobutyl ketone and cyclohexanone and the reaction of mercury ions with these solvents have been found to proceed with 100% current efficiency. PMID:18969192

  8. 40 CFR 180.483 - O-[2-(1,1-Dimethylethyl)-5-pyrimidinyl] O-ethyl-O-(1-methyl-ethyl) phosphorothioate; tolerances...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false O- O-ethyl-O-(1-methyl-ethyl) phosphorothioate; tolerances for residues. 180.483 Section 180.483 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD Specific Tolerances § 180.483...

  9. Microwave Spectroscopy of Trans-Ethyl Methyl Ether in the Torsionally Excited State 3

    NASA Astrophysics Data System (ADS)

    Kobayashi, Kaori; Murata, Keigo; Tsunekawa, Shozo; Ohashi, Nobukimi

    2010-06-01

    The trans-ethyl methyl ether molecule (CH_3CH_2OCH_3) has two methyl group internal rotors which are equivalent to the two vibrational motions, ν28 and ν29. There is another low-lying torsional motion which is a skeltal torsion (ν30) and does not cause splitting. The microwave spectra of the trans-ethyl methyl ether molecule in the ν28 = 1, ν29 = 1, and ν30 = 1 have been studied and interactions between these states were discussed. In this paper we report results on the ν30 = 2, and 3 state. The analysis based on Hougen's tunneling matrix formulation considering two methyl groups are used. We try to interpret tunneling parameters obtained in the present analysis quantitatively from the viewpoint of torsion-torsion interaction.

  10. 21 CFR 172.225 - Methyl and ethyl esters of fatty acids produced from edible fats and oils.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... from edible fats and oils. 172.225 Section 172.225 Food and Drugs FOOD AND DRUG ADMINISTRATION... Methyl and ethyl esters of fatty acids produced from edible fats and oils. Methyl esters and ethyl esters of fatty acids produced from edible fats and oils may be safely used in food, subject to...

  11. 21 CFR 172.225 - Methyl and ethyl esters of fatty acids produced from edible fats and oils.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... from edible fats and oils. 172.225 Section 172.225 Food and Drugs FOOD AND DRUG ADMINISTRATION... Methyl and ethyl esters of fatty acids produced from edible fats and oils. Methyl esters and ethyl esters of fatty acids produced from edible fats and oils may be safely used in food, subject to...

  12. 21 CFR 172.225 - Methyl and ethyl esters of fatty acids produced from edible fats and oils.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... from edible fats and oils. 172.225 Section 172.225 Food and Drugs FOOD AND DRUG ADMINISTRATION... Methyl and ethyl esters of fatty acids produced from edible fats and oils. Methyl esters and ethyl esters of fatty acids produced from edible fats and oils may be safely used in food, subject to...

  13. 21 CFR 172.225 - Methyl and ethyl esters of fatty acids produced from edible fats and oils.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... from edible fats and oils. 172.225 Section 172.225 Food and Drugs FOOD AND DRUG ADMINISTRATION... Methyl and ethyl esters of fatty acids produced from edible fats and oils. Methyl esters and ethyl esters of fatty acids produced from edible fats and oils may be safely used in food, subject to...

  14. Kinetic study of the reaction of the hydroxyl radical (OH) with methyl ethyl ketone (2-butanone) and its deuterated isotopomers at low pressure

    NASA Astrophysics Data System (ADS)

    Liljegren, J. A.; Stevens, P. S.

    2012-12-01

    Methyl ethyl ketone (2-butanone) in the atmosphere comes from a variety of sources. It is produced commercially as an industrial ketone. It can be formed as a result of the OH or Cl-initiated oxidation of C4-C6 alkanes, primarily n-butane, or from the reaction of some alkenes with OH or O3. Biogenic sources include direct emissions from certain plants as well as emissions from decaying plant matter. Methyl ethyl ketone is removed from the atmosphere primarily by its reaction with OH. A product of this reaction includes acetaldehyde, which is a hazardous air pollutant, can further react to produce peroxy acetyl nitrate (PAN), and can be a significant source of free radicals to the atmosphere. The absolute rate constant for the reaction of OH with methyl ethyl ketone has been measured as a function of temperature at low pressure using discharge-flow techniques coupled with laser induced fluorescence (LIF) detection of OH. In addition, measurements of the rate constants for the reactions of OH with two deuterated isotopomers of methyl ethyl ketone, including CD3C(O)CH2CH3 and CH3C(O)CD2CD3, will be presented to gain a better understanding of the mechanism for this reaction. Theoretical studies of the potential energy surface for this reaction suggest that the reaction proceeds through the formation of a hydrogen-bonded pre-reactive complex, similar to that of several other atmospherically relevant oxygenated VOCs such as acetone, acetic acid, and hydroxyacetone.

  15. 40 CFR 721.1085 - Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzenamine,4,4â²-methylenebis[N-ethyl-N-methyl-. 721.1085 Section 721.1085 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances §...

  16. Persistence of pyrazosulfuron-ethyl and halosulfuron-methyl in aqueous solutions: Comparing hydrolytic dissipation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Pyrazosulfuron-ethyl and halosulfuron-methyl are two new highly active sulfonylurea herbicides that have been widely used for weed control in many crops. Chemical hydrolysis is a primary process to determine the environmental fates of this group of pesticides. The hydrolytic dissipation of two herbi...

  17. Transformation kinetics and mechanism of the sulfonylurea herbicides pyrazosulfuron ethyl and halosulfuron methyl in aqueous solutions

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Pyrazosulfuron ethyl (PE) and halosulfuron methyl (HM) are two new highly active sulfonylurea herbicides which have been widely used for weed control in a variety of vegetables and other crops. These two herbicides have similar molecular structure, differing only in the substitutions on the pyrazole...

  18. Contents of methyl-, ethyl-, propyl-, butyl- and benzylparaben in cosmetic products.

    PubMed

    Rastogi, S C; Schouten, A; de Kruijf, N; Weijland, J W

    1995-01-01

    The contents of methyl-, ethyl-, propyl-, butyl- and benzylparaben in 215 cosmetic products have been determined to elucidate the concentration and frequency of use of these parabens in cosmetic products, and to monitor whether the products complied with the Danish and EEC regulations. The results showed that 77% of the products investigated contained 0.01%-0.87% parabens. Nearly all (99%) of the leave-on cosmetics and 77% of rinse-off cosmetics were found to contain parabens. A maximum of 0.32% methyl- and propylparaben, 0.19% ethylparaben, and 0.07% butyl- and benzylparaben were present in paraben-positive cosmetics. A preferential use of methyl-/ethyl-/propyl-/butyl-/benzylparaben in various groups of cosmetic products was revealed. PMID:7720367

  19. Fumigation of wheat using liquid ethyl formate plus methyl isothiocyanate in 50-tonne farm bins.

    PubMed

    Ren, Yonglin; Lee, Byungho; Mahon, Daphne; Xin, Ni; Head, Matthew; Reid, Robin

    2008-04-01

    Australian Standard White wheat, Triticum aestivum L. (a marketing grade with mixed grain hardness),with a moisture content of 12.5% was fumigated with a new ethyl formate formulation (95% ethyl formate plus 5% methyl isothiocyanate) identified and developed by Commonwealth Scientific and Industrial Research Organization Entomology, Canberra, Australia. Wheat was fumigated with the formulation at a calculated application rate of 80 g/m3 in two 50-tonne sealed metal vertical silos located at Fisherman Islands, Queensland, Australia. Access was gained through the top of the silo where the application of the formulation was completed within a few minutes by pouring it onto the top of the wheat. After 2 h of recirculation, using a 0.5-kW fan, the in-bin concentrations of ethyl formate achieved equilibrium with a concentration variation < 7%. The ethyl formate concentration, in both silos 1 and 2, during the first day's exposure period remained above 10 g/m3. The concentration of ethyl formate by time product achieved was 790 and 650 g h/m3 in silos 1 and 2, respectively. In silo 1, the formulation was sufficient to kill all life stages of mixed age cultures of Sitophilus oryzae (L.), Rhyzopertha dominica (F.), and Tribolium castaneum (Herbst). In silo 2, control was 100% for R. dominica and T. castaneum and 99.4% for S. oryzae. After 5 d fumigation, the silo top-hatch was opened but no forced aeration was initiated. The in-bin concentration of ethyl formate was lower than the Australian experimental threshold limit value of 100 ppm. The ethyl formate and methyl isothiocyanate residues in the grain had declined to below the Australian experimental maximum residue limit of 0.2 and 0.1 mg/kg, respectively. The workspace and environmental levels of ethyl formate and methyl isothiocyanate were less than the detection limit of 0.1 ppm. The treatment with ethyl formate formulation had no affect on the wheat germination and seed color compared with untreated controls. PMID

  20. Chemodynamics of Methyl Parathion and Ethyl Parathion: Adsorption Models for Sustainable Agriculture

    PubMed Central

    Rafique, Uzaira; Balkhair, Khaled S.; Ashraf, Muhammad Aqeel

    2014-01-01

    The toxicity of organophosphate insecticides for nontarget organism has been the subject of extensive research for sustainable agriculture. Pakistan has banned the use of methyl/ethyl parathions, but they are still illegally used. The present study is an attempt to estimate the residual concentration and to suggest remedial solution of adsorption by different types of soils collected and characterized for physicochemical parameters. Sorption of pesticides in soil or other porous media is an important process regulating pesticide transport and degradation. The percentage removal of methyl parathion and ethyl parathion was determined through UV-Visible spectrophotometer at 276 nm and 277 nm, respectively. The results indicate that agricultural soil as compared to barren soil is more efficient adsorbent for both insecticides, at optimum batch condition of pH 7. The equilibrium between adsorbate and adsorbent was attained in 12 hours. Methyl parathion is removed more efficiently (by seven orders of magnitude) than ethyl parathion. It may be attributed to more available binding sites and less steric hindrance of methyl parathion. Adsorption kinetics indicates that a good correlation exists between distribution coefficient (Kd) and soil organic carbon. A general increase in Kd is noted with increase in induced concentration due to the formation of bound or aged residue. PMID:24689059

  1. A shock tube and theory study of the dissociation of acetone and subsequent recombination of methyl radicals.

    SciTech Connect

    Saxena, A.; Kiefer, J. H.; Klippenstein, S. J.; Chemical Sciences and Engineering Division; Univ. of llinois at Chicago

    2009-01-01

    The dissociation of acetone: CH{sub 3}C{double_bond}OCH{sub 3} {yields} CH{sub 3}C{double_bond}O + CH{sub 3}, quickly followed by CH{sub 3}CO {yields} CH{sub 3} + CO, has been examined with Laser-Schlieren measurements in incident shock waves over 32-717 Torr and 1429-1936 K using 5% acetone dilute in krypton. A few very low pressure experiments ({approx}10 Torr) were used in a marginal effort to resolve the extremely fast vibrational relaxation of this molecule. This effort was partly motivated as a test for molecular, 'roaming methyl' reactions, and also as a source of methyl radicals to test the application of a recent high-temperature mechanism for ethane decomposition [J.H. Kiefer, S. Santhanam, N.K. Srinivasan, R.S. Tranter, S.J. Klippenstein, M.A. Oehlschlaeger, Proc. Combust. Inst. 30 (2005) 1129-1135] on the reverse methyl combination. The gradient profiles show strong initial positive gradients and following negative values fully consistent with methyl radical formation and its following recombination. Thus C-C fission is certainly a large part of the process and molecular channels cannot be responsible for more than 30% of the dissociation. Rates obtained for the C-C fission show strong falloff well fit by variable reaction coordinate transition state theory when combined with a master equation. The calculated barrier is 82.8 kcal/mol, the fitted <{Delta}E>{sub down} = 400 (T/298) cm{sup -1}, similar to what was found in a recent study of C-C fission in acetaldehyde, and the extrapolated k{sub {infinity}} = 10{sup 25.86} T{sup -2.72} exp(?87.7 (kcal/mol)/RT), which agrees with the literature rate for CH{sub 3} + CH{sub 3}CO. Large negative (exothermic) gradients appearing late from methyl combination are accurately fit in both time of onset and magnitude by the earlier ethane dissociation mechanism. The measured dissociation rates are in close accord with one earlier shock-tube study [K. Sato, Y. Hidaka, Combust. Flame 122 (2000) 291-311], but show much

  2. Poly[1-ethyl-3-methyl­imidazolium [tri-μ-chlorido-chromate(II)

    PubMed Central

    Danford, James J.; Arif, Atta M.; Berreau, Lisa M.

    2009-01-01

    The title compound, {(C6H11N2)[CrCl3]}n, was generated via mixing of the ionic liquid 1-ethyl-3-methyl­imidazolium chloride with CrCl2 in ethanol. Crystals were obtained by a diffusion method. In the crystal structure, the anion forms one-dimensional chains of chloride-bridged Jahn–Teller distorted chromium(II) centers extending along the [100] direction. The imidazolium cations are positioned between these chains. PMID:21581818

  3. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  4. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  5. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  6. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  7. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  8. Effects on wildlife of ethyl and methyl parathion applied to California rice fields

    USGS Publications Warehouse

    Custer, T.W.; Hill, E.F.; Ohlendorf, H.M.

    1985-01-01

    Selected rice fields on the Sacramento National Wildlife Refuge Complex were aerially sprayed one time during May or June 1982 with either ethyl (0.11 kg Al/ha) or methyl (0.84 kg AI/ha) parathion for control of tadpole shrimp, Triops longicaudatus. No sick or dead vertebrate wildlife were found or adjacent to the treated rice fields after spraying. Specimens of the following birds and mammals were assayed for brain cholinesterase (ChE) activity to determine exposure to either form of parathion; house mouse, Mus musculus; black-tailed jackrabbit, Lepus californicus; mallard, Anas platyrhynchos; ring-necked pheasant, Phasianus colchicus; American coot, Fulica americana; and red-winged blackbird, Agelaius phoeniceus. Both mice and pheasants from methyl parathion-treated fields had overall mean ChE activities that were significantly (P < 0.05) inhibited compared with controls, and 7, 40, 54 and 57% of individual blackbirds, pheasant, mice, and coots, respectively, had inhibited brain ChE activities (i.e., less than -2 SD of control mean). Although no overall species effect was detected for ethyl parathoid treatment, pheasants (43%), coots (33%), and mice (37%) had significantly inhibited brain ChE activities. Neither of the parathion treatment appeared acutely hazardous to wildlife in or adjacent to rice fields, but sufficient information on potential hazards was obtained to warrant caution in use of these chemicals, especially methyl parathion, in rice fields.

  9. Effects of wildlife of ethyl and methyl parathion applied to California USA rice fields

    USGS Publications Warehouse

    Custer, T.W.; Hill, E.F.; Ohlendorf, H.M.

    1985-01-01

    Selected rice fields on the Sacramento National Wildlife Refuge Complex were aerially sprayed one time during May or June 1982 with either ethyl (0.11 kg Al/ha) or methyl (0.84 kg AI/ha) parathion for control of tadpole shrimp, Triops longicaudatus. No sick or dead vertebrate wildlife were found or adjacent to the treated rice fields after spraying. Specimens of the following birds and mammals were assayed for brain cholinesterase (ChE) activity to determine exposure to either form of parathion; house mouse, Mus musculus; black-tailed jackrabbit, Lepus californicus; mallard, Anas platyrhynchos; ring-necked pheasant, Phasianus colchicus; American coot, Fulica americana; and red-winged blackbird, Agelaius phoeniceus. Both mice and pheasants from methyl parathion-treated fields had overall mean ChE activities that were significantly (P < 0.05) inhibited compared with controls, and 7, 40, 54 and 57% of individual blackbirds, pheasant, mice, and coots, respectively, had inhibited brain ChE activities (i.e., less than -2 SD of control mean). Although no overall species effect was detected for ethyl parathoid treatment, pheasants (43%), coots (33%), and mice (37%) had significantly inhibited brain ChE activities. Neither of the parathion treatment appeared acutely hazardous to wildlife in or adjacent to rice fields, but sufficient information on potential hazards was obtained to warrant caution in use of these chemicals, especially methyl parathion, in rice fields.

  10. Consecutive radical S-adenosylmethionine methylations form the ethyl side chain in thienamycin biosynthesis.

    PubMed

    Marous, Daniel R; Lloyd, Evan P; Buller, Andrew R; Moshos, Kristos A; Grove, Tyler L; Blaszczyk, Anthony J; Booker, Squire J; Townsend, Craig A

    2015-08-18

    Despite their broad anti-infective utility, the biosynthesis of the paradigm carbapenem antibiotic, thienamycin, remains largely unknown. Apart from the first two steps shared with a simple carbapenem, the pathway sharply diverges to the more structurally complex members of this class of β-lactam antibiotics, such as thienamycin. Existing evidence points to three putative cobalamin-dependent radical S-adenosylmethionine (RS) enzymes, ThnK, ThnL, and ThnP, as potentially being responsible for assembly of the ethyl side chain at C6, bridgehead epimerization at C5, installation of the C2-thioether side chain, and C2/3 desaturation. The C2 substituent has been demonstrated to be derived by stepwise truncation of CoA, but the timing of these events with respect to C2-S bond formation is not known. We show that ThnK of the three apparent cobalamin-dependent RS enzymes performs sequential methylations to build out the C6-ethyl side chain in a stereocontrolled manner. This enzymatic reaction was found to produce expected RS methylase coproducts S-adenosylhomocysteine and 5'-deoxyadenosine, and to require cobalamin. For double methylation to occur, the carbapenam substrate must bear a CoA-derived C2-thioether side chain, implying the activity of a previous sulfur insertion by an as-yet unidentified enzyme. These insights allow refinement of the central steps in complex carbapenem biosynthesis. PMID:26240322

  11. Consecutive radical S-adenosylmethionine methylations form the ethyl side chain in thienamycin biosynthesis

    PubMed Central

    Marous, Daniel R.; Lloyd, Evan P.; Buller, Andrew R.; Moshos, Kristos A.; Grove, Tyler L.; Blaszczyk, Anthony J.; Booker, Squire J.; Townsend, Craig A.

    2015-01-01

    Despite their broad anti-infective utility, the biosynthesis of the paradigm carbapenem antibiotic, thienamycin, remains largely unknown. Apart from the first two steps shared with a simple carbapenem, the pathway sharply diverges to the more structurally complex members of this class of β-lactam antibiotics, such as thienamycin. Existing evidence points to three putative cobalamin-dependent radical S-adenosylmethionine (RS) enzymes, ThnK, ThnL, and ThnP, as potentially being responsible for assembly of the ethyl side chain at C6, bridgehead epimerization at C5, installation of the C2-thioether side chain, and C2/3 desaturation. The C2 substituent has been demonstrated to be derived by stepwise truncation of CoA, but the timing of these events with respect to C2–S bond formation is not known. We show that ThnK of the three apparent cobalamin-dependent RS enzymes performs sequential methylations to build out the C6-ethyl side chain in a stereocontrolled manner. This enzymatic reaction was found to produce expected RS methylase coproducts S-adenosylhomocysteine and 5′-deoxyadenosine, and to require cobalamin. For double methylation to occur, the carbapenam substrate must bear a CoA-derived C2-thioether side chain, implying the activity of a previous sulfur insertion by an as-yet unidentified enzyme. These insights allow refinement of the central steps in complex carbapenem biosynthesis. PMID:26240322

  12. Crystal structure of the tetra-gonal polymorph of bis-(1-ethyl-3-methyl-imidazolium) tetra-bromido-cadmate.

    PubMed

    Đorđević, Tamara; Gerger, Sabrina; Karanović, Ljiljana

    2016-07-01

    Both unique Cd atoms in the tetra-gonal polymorph of bis-(1-ethyl-3-methyl-imidazolium) tetra-bromido-cadmate, (C6H11N2)2[CdBr4], occupy special positions (site symmetry -4). The crystal structure consists of isolated tetra-hedral [CdBr4](2-) anions which are surrounded by 1-ethyl-3-methyl-imidazolium cations. The methyl and ethyl side chains of the cations show positional disorder in a 0.590 (11):0.410 (11) ratio. In the crystal, (C6H11N2)(+) cations display three weak C-H⋯Br hydrogen-bond inter-actions through the imidazolium ring H atoms with the Br(-) ligands of the surrounding complex anions. The alkyl groups of the side chains are not involved in hydrogen bonding. PMID:27555953

  13. Microwave Spectroscopy of Trans-Ethyl Methyl Ether in the Ground State

    NASA Astrophysics Data System (ADS)

    Kobayashi, Kaori; Sakai, Yusuke; Tsunekawa, Shozo; Miyamoto, Taihei; Fujitake, Masaharu; Ohashi, Nobukimi

    2013-06-01

    The trans-ethyl methyl ether molecule (CH_3CH_2OCH_3) has two inequivalent methyl group internal rotors which corresponds to the two vibrational motions, ν_{28} and ν_{29}. Due to these internal rotations, a rotational transition could be split into maximum five components. The skeletal torsion (ν_{30}) is another low-lying state (ν_{30}) that interacts with the ν_{28} and ν_{29} modes. The microwave spectra of the trans-ethyl methyl ether molecule in the ν_{28} = 1, ν_{29} = 1, and ν_{30} = 1, 2 and 3 have been extensively studied by using Hougen's tunneling matrix formalism. The microwave spectroscopy in the ground state was studied by several groups. The splitting due to the ν_{28} mode (C-CH_3 internal rotation) is small in the ground state and was not fully resolved in most of the previous studied rotational transitions. In this paper, we report the results of the pulsed nozzle-jet Fourier transform microwave spectroscopy so as to measure the fully resolved spectra. The submillmeter wave spectroscopy was also carried out. Our analysis including the previously reported transitions would be useful for astronomical observations. K. Kobayashi, T. Matsui, N. Mori, S. Tsunekawa, and N. Ohashi J. Mol. Spectrosc. {269}, 242 2011. K. Kobayashi, T. Matsui, S. Tsunekawa, and N. Ohashi J. Mol. Spectrosc. {255}, 164 2009. K. Kobayashi, T. Matsui, N. Mori, S. Tsunekawa, and N. Ohashi J. Mol. Spectrosc.{251}, 301 2008. K. Kobayashi, K. Murata, S. Tsunekawa, and N. Ohashi Int. Symposium on Mol. Spectrosc., 65th Meeting TH15 2010.} M. Hayashi, and K. Kuwada J. Mol. Structure {28}, 147 1975. M. Hayashi, and M. Adachi J. Mol. Structure {78}, 53 1982. S. Tsunekawa, Y. Kinai, Y. Kondo, H. Odashima, and K. Takagi Molecules {8}, 103 2003. U. Fuchs, G. Winnewisser, P. Groner, F. C. De Lucia, and E. Herbst Astrophys. J. Suppl. {144}, 277 2003.

  14. Ethyl Radical Ejection During Photodecomposition of Butanone on TiO2(110)

    SciTech Connect

    Henderson, Michael A.

    2008-10-15

    The photodecomposition of acetone and butanone were examined on the (110) surface of rutile TiO2 using temperature programmed desorption (TPD) and photon stimulated desorption (PSD). In both cases, photodecomposition was proceeded by a required thermal reaction between the adsorbed ketone and coadsorbed oxygen resulting in a diolate species. The diolate photodecomposed by ejection of an organic radical from the surface leaving behind a carboxylate species. In the acetone case, only methyl radical PSD was detected and acetate was left on the surface. In the butanone case there was a possibility of either methyl or ethyl radical ejection, with propionate or acetate left behind, respectively. However, only ethyl radical PSD was detected and the species left on the surface (acetate) was the same as in the acetone case. The preference for ethyl radical ejection is linked to the greater thermal stability of the ethyl radical over that of the methyl radical. Unlike in the acetone case, where the ejected methyl radicals did not participate in thermal chemistry on the TiO2(110) surface after photoactivation of the acetone diolate, ethyl radicals photodesorbing at 100 K from butanone diolate showed a preference for dehydrogenation to ethene through the influence of coadsorbed oxygen. These results reemphasize the mechanistic importance of organic radical production during photooxidation reactions on TiO2 surface. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  15. Ethyl Radical Ejection During Photodecomposition of Butanone on TiO2(110)

    SciTech Connect

    Henderson, Michael A.

    2008-10-15

    The photodecomposition of acetone and butanone were examined on the (110) surface of rutile TiO2 using temperature programmed desorption (TPD) and photon stimulated desorption (PSD). In both cases, photodecomposition was proceeded by a required thermal reaction between the adsorbed ketone and coadsorbed oxygen resulting in a diolate species. The diolate photodecomposed by ejection of an organic radical from the surface leaving behind a carboxylate species. In the acetone case, only methyl radical PSD was detected and acetate was left on the surface. In the butanone case there was a possibility of either methyl or ethyl radical ejection, with propionate or acetate left behind, respectively. However, only ethyl radical PSD was detected and the species left on the surface (acetate) was the same as in the acetone case. The preference for ethyl radical ejection is linked to the greater thermal stability of the ethyl radical over that of the methyl radical. Unlike in the acetone case, where the ejected methyl radicals did not participate in thermal chemistry on the TiO2(110) surface after photoactivation of the acetone diolate, ethyl radicals photodesorbing at 100 K from butanone diolate showed a preference for dehydrogenation to ethene through the influence of coadsorbed oxygen. These results reemphasize the mechanistic importance of organic radical production during photooxidation reactions on TiO2 surface.

  16. Effect of Ionization on Infrared and Electronic Absorption Spectra of Methyl and Ethyl Formate in the Gas Phase and in Astrophysical H2O Ice: A Computational Study

    NASA Astrophysics Data System (ADS)

    Naganathappa, Mahadevappa; Chaudhari, Ajay

    2011-04-01

    This work reports infrared and electronic absorption spectra of trans and gauche conformers of neutral ethyl formate, trans and cis conformers of neutral methyl formate, their ions in the gas phase, and neutral ethyl and methyl formate in astrophysical H2O ice. The second-order Møller-Plesset perturbation (MP2) method with TZVP basis set has been used to obtain ground-state geometries. An influence of ice on vibrational frequencies of neutral ethyl and methyl formate was obtained using integral equation formalism polarizable continnum model (IEFPCM). Significant shift in vibrational frequencies for neutral methyl and ethyl formate when studied in H2O ice and upon ionization is observed. Rotational and distortion constants for neutral ethyl and methyl formate from this work are in excellent agreement with the available experimental values. Electronic absorption spectra of conformers of ethyl and methyl formate and their ions are obtained using time-dependent density functional method (TDDFT). The nature of electronic transitions is also identified. We suggested lines especially good to detect these molecules in interstellar medium. Using these lines, we can identify the conformers of ethyl and methyl formate in gas phase and H2O ice in interstellar medium. This comparative study should provide useful guidelines to detect conformers of ethyl and methyl formate and their ions in gas phase and neutral molecules in H2O ice in different astronomical environment.

  17. 40 CFR 721.8450 - 2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... ester. 721.8450 Section 721.8450 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Specific Chemical Substances § 721.8450 2-Propenoic acid, 2-methyl-, 2- ethyl ester. (a) Chemical substance... acid, 2-methyl-, 2- ethyl ester, (PMN P-90-333) is subject to reporting under this section for...

  18. Vibrational spectroscopic studies and computational study of ethyl methyl ketone thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Anoop, M. R.; Binil, P. S.; Suma, S.; Sudarsanakumar, M. R.; Y, Sheena Mary.; Varghese, Hema Tresa; Panicker, C. Yohannan

    2010-04-01

    FT-IR and FT-Raman spectra of ethyl methyl ketone thiosemicarbazone were recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF/6-31G(d) and B3LYP/6-31G(d) basis sets and are assigned with the aid of MOLEKEL program. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated values. The red shift of the NH stretching wavenumber in the infrared spectrum compared to the computed wavenumber indicates the weakening of the N-H bond resulting in proton transfer to the neighbouring sulfur atom.

  19. Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study

    SciTech Connect

    Mao, James X; Lee, Anita S; Kitchin, John R; Nulwala, Hunaid B; Luebke, David R; Damodaran, Krishnan

    2013-04-24

    Density Functional Theory is used to investigate a weakly coordinating room-temperature ionic liquid, 1-ethyl-3-methyl imidazolium tetracyanoborate ([Emim]{sup +}[TCB]{sup -}). Four locally stable conformers of the ion pair were located. Atoms-in-molecules (AIM) and electron density analysis indicated the existence of several hydrogen bonds. Further investigation through the Natural Bond Orbital (NBO) and Natural Energy Decomposition Analysis (NEDA) calculations provided insight into the origin of interactions in the [Emim]{sup +}[TCB]{sup -} ion pair. Strength of molecular interactions in the ionic liquid was correlated with frequency shifts of the characteristic vibrations of the ion pair. Harmonic vibrations of the ion pair were also compared with the experimental Raman and Infrared spectra. Vibrational frequencies were assigned by visualizing displacements of atoms around their equilibrium positions and through Potential Energy Distribution (PED) analysis.

  20. Searching for trans ethyl methyl ether in Orion KL★,★★

    PubMed Central

    Tercero, B.; Cernicharo, J.; López, A.; Brouillet, N.; Kolesniková, L.; Motiyenko, R. A.; Margulès, L.; Alonso, J. L.; Guillemin, J.-C.

    2015-01-01

    We report on the tentative detection of trans ethyl methyl ether (tEME), t-CH3CH2OCH3, through the identification of a large number of rotational lines from each one of the spin states of the molecule towards Orion KL. We also search for gauche-trans-n-propanol, Gt-n-CH3CH2CH2OH, an isomer of tEME in the same source. We have identified lines of both species in the IRAM 30 m line survey and in the ALMA Science Verification data. We have obtained ALMA maps to establish the spatial distribution of these species. Whereas tEME mainly arises from the compact ridge component of Orion, Gt-n-propanol appears at the emission peak of ethanol (south hot core). The derived column densities of these species at the location of their emission peaks are ≤(4.0 ± 0.8) × 1015 cm−2 and ≤(1.0 ± 0.2)× 1015 cm−2 for tEME and Gt-n-propanol, respectively. The rotational temperature is ~100 K for both molecules. We also provide maps of CH3OCOH, CH3CH2OCOH, CH3OCH3, CH3OH, and CH3CH2OH to compare the distribution of these organic saturated O-bearing species containing methyl and ethyl groups in this region. Abundance ratios of related species and upper limits to the abundances of non-detected ethers are provided. We derive an abundance ratio N(CH3OCH3)/N(tEME) ≥ 150 in the compact ridge of Orion. PMID:26869726

  1. 21 CFR 172.225 - Methyl and ethyl esters of fatty acids produced from edible fats and oils.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... from edible fats and oils. 172.225 Section 172.225 Food and Drugs FOOD AND DRUG ADMINISTRATION... acids produced from edible fats and oils. Methyl esters and ethyl esters of fatty acids produced from edible fats and oils may be safely used in food, subject to the following prescribed conditions: (a)...

  2. 40 CFR 63.61 - Deletion of methyl ethyl ketone from the list of hazardous air pollutants.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... the list of hazardous air pollutants. 63.61 Section 63.61 Protection of Environment ENVIRONMENTAL... POLLUTANTS FOR SOURCE CATEGORIES List of Hazardous Air Pollutants, Petitions Process, Lesser Quantity... pollutants. The substance methyl ethyl ketone (MEK, 2-Butanone) (CAS Number 78-93-3) is deleted from the...

  3. 40 CFR 63.61 - Deletion of methyl ethyl ketone from the list of hazardous air pollutants.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 9 2011-07-01 2011-07-01 false Deletion of methyl ethyl ketone from the list of hazardous air pollutants. 63.61 Section 63.61 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) NATIONAL EMISSION STANDARDS FOR HAZARDOUS...

  4. 40 CFR 63.61 - Deletion of methyl ethyl ketone from the list of hazardous air pollutants.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 10 2012-07-01 2012-07-01 false Deletion of methyl ethyl ketone from the list of hazardous air pollutants. 63.61 Section 63.61 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) NATIONAL EMISSION STANDARDS FOR HAZARDOUS...

  5. 40 CFR 63.61 - Deletion of methyl ethyl ketone from the list of hazardous air pollutants.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 10 2013-07-01 2013-07-01 false Deletion of methyl ethyl ketone from the list of hazardous air pollutants. 63.61 Section 63.61 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) NATIONAL EMISSION STANDARDS FOR HAZARDOUS...

  6. Determination of enthalpy of formation of methyl and ethyl esters of fatty acids.

    PubMed

    Lapuerta, Magín; Rodríguez-Fernández, José; Oliva, Fermín

    2010-02-01

    Biofuels composed by fatty acid methyl esters are widely used as partly substituting fuels for diesel fossil fuels. Additionally, it is expected that the diesel biofuel norms will be extended to ethyl esters produced from bioethanol in the upcoming years. A precise knowledge of the standard enthalpy of formation is necessary for the calculation of some parameters useful for the analysis of the combustion process and emissions of a diesel engine operating with different fuels, such as the heating value, the adiabatic flame temperature or the kinetic mechanisms. However, experimental data for this property are scarce, and only available for short-chain, saturated methyl esters. In this work, four estimation methods for the calculation of the enthalpy of formation are examined and compared. Three of them are simple methods based on groups or bonds contribution, and another one is a computational method (with Gaussian 03 software). After presenting the implementation rules for each of them, conclusions are stated based on the results attained. Gaussian and Benson-Groups methods seem to be more accurate in predicting the actual values of the enthalpy of formation, both methods considering the separation between double bonds and the edge effects in the molecule. However, only the Gaussian method considers the effect of the position of the double bond in the molecule for all the unsaturated esters. PMID:19917272

  7. Flexural properties of ethyl or methyl methacrylate-UDMA blend polymers.

    PubMed

    Kanie, Takahito; Kadokawa, Akihiko; Arikawa, Hiroyuki; Fujii, Koichi; Ban, Seiji

    2010-10-01

    Light-curing polyethyl methacrylate (PEMA)-urethane dimethacrylate (UDMA) resins and polymethyl methacrylate (PMMA)-UDMA resins were prepared by two processes. For first step, PEMA or PMMA powders were fully dissolved in ethyl methacrylate (EMA) or methyl methacrylate (MMA) and then the PEMA-EMA/PMMA-MMA mixtures were mixed with UDMA. The flexural properties of cured PEMA-UDMA and PMMA-UDMA polymers were measured using two PEMA (Mw: 300,000-400,000 and 650,000-1,000,000) and three PMMA (Mw: 30,000-60,000, 350,000 and 650,000-1,000,000) powders with different molecular weight, four mixing ratios of PMMA-MMA, and three mixing ratios of PMMA-MMA mixture and UDMA oligomer. Polymers with PMMA(Mw: 350,000) MMA=25/50, and with PMMA(Mw: 350,000)-MMA/UDMA=1/2 and =1/1, showed no-fracture in a flexural test at 1 mm/min and flexural strength and flexural modulus showed no significant difference compared with those of commercially available heat- and self-curing acrylic resins (p>0.01). Within limitation of this investigation, methyl methacrylate-UDMA blend polymer of this composition is available for denture base resin. PMID:20733259

  8. Roles of tert-butyl formate, tert-butyl alcohol and acetone in the regulation of methyl tert-butyl ether degradation by Mycobacterium austroafricanum IFP 2012.

    PubMed

    François, A; Garnier, L; Mathis, H; Fayolle, F; Monot, F

    2003-08-01

    Mycobacterium austroafricanum IFP 2012 is a Gram-positive strain able to grow on methyl tert-butyl ether (MTBE) as a sole carbon and energy source. The effect of two downstream metabolites of MTBE, tert-butyl formate (TBF) and tert-butyl alcohol (TBA) on MTBE degradation was investigated using resting cells. The addition of low concentrations of TBF decreased the MTBE degradation rate by about 30%. In contrast, the addition of TBA did not have a significant effect on MTBE degradation rate, even at high concentrations; and it was also shown that TBA degradation occurred only once MTBE was exhausted. At neutral pH, TBF hydrolysis involved mainly an esterase-type activity regulated by the presence of TBA. The TBF degradation rate was about four times lower than the MTBE degradation rate. Furthermore, acetone was identified as an intermediate during TBA degradation. An acetone mono-oxygenase activity, inhibited by methimazole but not by acetylene, was suggested. It was different from the MTBE/TBA mono-oxygenase and, thus, acetone did not appear to compete with MTBE and TBA for the same enzyme. These new results show that the metabolic regulation of the early steps of MTBE degradation by M. austroafricanum IFP 2012 is complex, involving inhibition and competition phenomena. PMID:12883872

  9. Mouse Pig-a and micronucleus assays respond to N-ethyl-N-nitrosourea, benzo[a]pyrene, and ethyl carbamate, but not pyrene or methyl carbamate.

    PubMed

    Labash, Carson; Avlasevich, Svetlana L; Carlson, Kristine; Berg, Ariel; Torous, Dorothea K; Bryce, Steven M; Bemis, Jeffrey C; MacGregor, James T; Dertinger, Stephen D

    2016-01-01

    This laboratory previously described a method for scoring the incidence of peripheral blood Pig-a mutant phenotype rat erythrocytes using immunomagnetic separation in conjunction with flow cytometric analysis (In Vivo MutaFlow®). The current work extends the method to mouse blood, using the frequency of CD24-negative reticulocytes (RET(CD24-)) and erythrocytes (RBC(CD24-)) as phenotypic reporters of Pig-a gene mutation. Following assay optimization, reconstruction experiments demonstrated the ability of the methodology to return expected values. Subsequently, the responsiveness of the assay to the genotoxic carcinogens N-ethyl-N-nitrosourea, benzo[a]pyrene, and ethyl carbamate was studied in male CD-1 mice exposed for 3 days to several dose levels via oral gavage. Blood samples were collected on Day 4 for micronucleated reticulocyte analyses, and on Days 15 and 30 for determination of RET(CD24-) and RBC(CD24-) frequencies. The same design was used to study pyrene, with benzo[a]pyrene as a concurrent positive control, and methyl carbamate, with ethyl carbamate as a concurrent positive control. The three genotoxicants produced marked dose-related increases in the frequencies of Pig-a mutant phenotype cells and micronucleated reticulocytes. Ethyl carbamate exposure resulted in moderately higher micronucleated reticulocyte frequencies relative to N-ethyl-N-nitrosourea or benzo[a]pyrene (mean ± SEM = 3.0 ± 0.36, 2.3 ± 0.17, and 2.3 ± 0.49%, respectively, vs. an aggregate vehicle control frequency of 0.18 ± 0.01%). However, it was considerably less effective at inducing Pig-a mutant cells (e.g., Day 15 mean no. RET(CD24-) per 1 million reticulocytes = 7.6 ± 3, 150 ± 9, and 152 ± 43 × 10(-6), respectively, vs. an aggregate vehicle control frequency of 0.6 ± 0.13 × 10(-6)). Pyrene and methyl carbamate, tested to maximum tolerated dose or limit dose levels, had no effect on mutant cell or micronucleated reticulocyte frequencies. Collectively, these results

  10. Acetone poisoning

    MedlinePlus

    ... JavaScript. Acetone is a chemical used in many household products. This article discusses poisoning from swallowing acetone-based ... A.M. Editorial team. Related MedlinePlus Health Topics Household Products Browse the Encyclopedia A.D.A.M., Inc. ...

  11. Study of thermal decomposition of methyl ethyl ketone peroxide using DSC and simulation.

    PubMed

    Tseng, Jo-Ming; Chang, Ying-Yu; Su, Teh-Sheng; Shu, Chi-Min

    2007-04-11

    Methyl ethyl ketone peroxide (MEKPO) is a typical organic peroxide with thermally unstable nature that has been broadly employed in the manufacturing process of acrylic resins, as a hardening agent for fiberglass-reinforced plastics, and as a curing agent for unsaturated polyester resins. The aim of this study was to identify the characteristics of MEKPO 31 wt.% while mixing with contaminants, such as H(2)SO(4), HCl, and NaCl under runaway conditions. To acquire the thermal runaway data, DSC and a simulation were used for thermal analysis. The results showed that the thermal decomposition of MEKPO and MEKPO+H(2)SO(4) follows two stages. The first one can be modeled by using an empirical nth order rate equation. The second stage can be modeled as autocatalytic. MEKPO+HCl and MEKPO+NaCl included two independent autocatalytic reactions. The decomposition of MEKPO in the presence of Cl- ions (added in MEKPO either in the form of HCl or NaCl) follows a significantly different path, an earlier decomposition "onset" temperature, higher amount of generated thermal power and smaller temperature of no return (T(NR)) and time to maximum rate (TMR) values. Simulations based on experimental data indicated that the effect of H(2)SO(4) was the most dangerous contaminant on MEKPO 31 wt.%. However, the impact of Cl ions was also important. It is therefore recommended that the means of fire fighting employed for this substance to be free of Cl-. PMID:16905247

  12. Diffusion of 1-ethyl-3-methyl-imidazolium acetate in glucose, cellobiose, and cellulose solutions.

    PubMed

    Ries, Michael E; Radhi, Asanah; Keating, Alice S; Parker, Owen; Budtova, Tatiana

    2014-02-10

    Solutions of glucose, cellobiose and microcrystalline cellulose in the ionic liquid 1-ethyl-3-methyl-imidazolium ([C2mim][OAc]) have been examined using pulsed-field gradient (1)H NMR. Diffusion coefficients of the cation and anion across the temperature range 20-70 °C have been determined for a range of concentrations (0-15% w/w) of each carbohydrate in [C2mim][OAc]. These systems behave as an "ideal mixture" of free ions and ions that are associated with the carbohydrate molecules. The molar ratio of carbohydrate OH groups to ionic liquid molecules, α, is the key parameter in determining the diffusion coefficients of the ions. Master curves for the diffusion coefficients of cation, anion and their activation energies are generated upon which all our data collapses when plotted against α. Diffusion coefficients are found to follow an Arrhenius type behavior and the difference in translational activation energy between free and associated ions is determined to be 9.3 ± 0.9 kJ/mol. PMID:24405090

  13. Diffusion of 1-Ethyl-3-methyl-imidazolium Acetate in Glucose, Cellobiose, and Cellulose Solutions

    PubMed Central

    2014-01-01

    Solutions of glucose, cellobiose and microcrystalline cellulose in the ionic liquid 1-ethyl-3-methyl-imidazolium ([C2mim][OAc]) have been examined using pulsed-field gradient 1H NMR. Diffusion coefficients of the cation and anion across the temperature range 20–70 °C have been determined for a range of concentrations (0–15% w/w) of each carbohydrate in [C2mim][OAc]. These systems behave as an “ideal mixture” of free ions and ions that are associated with the carbohydrate molecules. The molar ratio of carbohydrate OH groups to ionic liquid molecules, α, is the key parameter in determining the diffusion coefficients of the ions. Master curves for the diffusion coefficients of cation, anion and their activation energies are generated upon which all our data collapses when plotted against α. Diffusion coefficients are found to follow an Arrhenius type behavior and the difference in translational activation energy between free and associated ions is determined to be 9.3 ± 0.9 kJ/mol. PMID:24405090

  14. Anti-inflammatory activity of methyl palmitate and ethyl palmitate in different experimental rat models

    SciTech Connect

    Saeed, Noha M.; El-Demerdash, Ebtehal; Abdel-Rahman, Hanaa M.; Algandaby, Mardi M.; Al-Abbasi, Fahad A.; Abdel-Naim, Ashraf B.

    2012-10-01

    Methyl palmitate (MP) and ethyl palmitate (EP) are naturally occurring fatty acid esters reported as inflammatory cell inhibitors. In the current study, the potential anti-inflammatory activity of MP and EP was evaluated in different experimental rat models. Results showed that MP and EP caused reduction of carrageenan-induced rat paw edema in addition to diminishing prostaglandin E2 (PGE2) level in the inflammatory exudates. In lipopolysaccharide (LPS)-induced endotoxemia in rats, MP and EP reduced plasma levels of tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6). MP and EP decreased NF-κB expression in liver and lung tissues and ameliorated histopathological changes caused by LPS. Topical application of MP and EP reduced ear edema induced by croton oil in rats. In the same animal model, MP and EP reduced neutrophil infiltration, as indicated by decreased myeloperoxidase (MPO) activity. In conclusion, this study demonstrates the effectiveness of MP and EP in combating inflammation in several experimental models. -- Highlights: ► Efficacy of MP and EP in combating inflammation was displayed in several models. ► MP and EP reduced carrageenan-induced rat paw edema and prostaglandin E2 level. ► MP and EP decreased TNF-α and IL-6 levels in experimental endotoxemia. ► MP and EP reduced NF-κB expression and histological changes in rat liver and lung. ► MP and EP reduced croton oil-induced ear edema and neutrophil infiltration.

  15. Leaf uptake of methyl ethyl ketone and croton aldehyde by Castanopsis sieboldii and Viburnum odoratissimum saplings

    NASA Astrophysics Data System (ADS)

    Tani, Akira; Tobe, Seita; Shimizu, Sachie

    2013-05-01

    Methyl ethyl ketone (MEK) is an abundant ketone in the urban atmosphere and croton aldehyde (CA) is a strong irritant to eye, nose, and throat. The use of plants able to absorb these compounds is one suggested mitigation method. In order to investigate this method, we determined the uptake rate of these compounds by leaves of two tree species, Castanopsis sieboldii and Viburnum odoratissimum var. awabuki. Using a flow-through chamber method, we found that these species were capable of absorbing both compounds. We also confirmed that the uptake rate of these compounds normalized to the fumigated concentration (AN) was higher at higher light intensities and that there was a linear relationship between AN and stomatal conductance (gS) for both tree species. In concentration-varying experiments, the uptake of MEK and CA seemed to be restricted by partitioning of MEK between leaf water and air. The ratio of the intercellular VOC concentration (Ci) to the fumigated concentration (Ca) for CA was zero, and the ratio ranged from 0.63 to 0.76 for MEK. The more efficient CA uptake ability may be the result of higher partitioning of CA into leaf water. Our present and previous results also suggest that plant MEK uptake ability was different across plant species, depending on the VOC conversion speed inside leaves.

  16. Anti-inflammatory activity of methyl palmitate and ethyl palmitate in different experimental rat models.

    PubMed

    Saeed, Noha M; El-Demerdash, Ebtehal; Abdel-Rahman, Hanaa M; Algandaby, Mardi M; Al-Abbasi, Fahad A; Abdel-Naim, Ashraf B

    2012-10-01

    Methyl palmitate (MP) and ethyl palmitate (EP) are naturally occurring fatty acid esters reported as inflammatory cell inhibitors. In the current study, the potential anti-inflammatory activity of MP and EP was evaluated in different experimental rat models. Results showed that MP and EP caused reduction of carrageenan-induced rat paw edema in addition to diminishing prostaglandin E2 (PGE2) level in the inflammatory exudates. In lipopolysaccharide (LPS)-induced endotoxemia in rats, MP and EP reduced plasma levels of tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6). MP and EP decreased NF-κB expression in liver and lung tissues and ameliorated histopathological changes caused by LPS. Topical application of MP and EP reduced ear edema induced by croton oil in rats. In the same animal model, MP and EP reduced neutrophil infiltration, as indicated by decreased myeloperoxidase (MPO) activity. In conclusion, this study demonstrates the effectiveness of MP and EP in combating inflammation in several experimental models. PMID:22842335

  17. Inhalation developmental toxicology studies: Teratology study of methyl ethyl ketone in mice: Final report

    SciTech Connect

    Mast, T.J.; Dill, J.A.; Evanoff, J.J.; Rommereim, R.L.; Weigel, R.J.; Westerberg, R.B.

    1989-02-01

    Methyl ethyl ketone (MEK) is a widely used industrial solvent which results in considerable human exposure. In order to assess the potential for MEK to cause developmental toxicity in rodents, four groups of Swiss (CD-1) mice were exposed to 0, 400, 1000 or 3000 ppM MEK vapors, 7 h/day, 7 dy/wk. Ten virgin females and approx.30 plug-positive females per group were exposed concurrently for 10 consecutive days (6--15 dg for mated mice). Body weights were obtained throughout the study period, and uterine and fetal body weights were obtained at sacrifice on 18 dg. Uterine implants were enumerated and their status recorded. Live fetuses were sexed and examined for gross, visceral, skeletal, and soft-tissue craniofacial defects. Exposure of pregnant mice to these concentrations of MEK did not result in apparent maternal toxicity, although there was a slight, treatment-correlated increase in liver to body weight ratios which was significant for the 3000-ppM group. Mild developmental toxicity was evident at 3000-ppM as a reduction in mean fetal body weight. This reduction was statistically significant for the males only, although the relative decrease in mean fetal body weight was the same for both sexes. 17 refs., 4 figs., 10 tabs.

  18. An XAFS study of nickel chloride in the ionic liquid 1-ethyl-3-methyl imidazolium chloride/ aluminum chloride

    SciTech Connect

    D Roeper; G Cheek; K Pandya; W OGrady

    2011-12-31

    Nickel chloride was studied with cyclic voltammetry and X-ray absorption spectroscopy in acidic and basic aluminum chloride/1-ethyl-3-methyl imidazolium chloride (EMIC) ionic liquids. Acidic melts display metal stripping peaks which are not observed in the basic melt. EXAFS analysis shows that the nickel is tetrahedrally coordinated with chloride ions in the basic solution. In the acidic solution the nickel is coordinated by six chloride ions that are also associated with aluminum ions.

  19. Ethyl radical ejection during photodecomposition of butanone on TiO 2(1 1 0)

    NASA Astrophysics Data System (ADS)

    Henderson, Michael A.

    2008-10-01

    The photodecomposition of acetone and butanone were examined on the (1 1 0) surface of rutile TiO 2 using temperature programmed desorption (TPD) and photon stimulated desorption (PSD). In both cases, photodecomposition was preceded by a required thermal reaction between the adsorbed ketone and coadsorbed oxygen resulting in an adsorbed diolate species. The diolate photodecomposed by ejection of an organic radical from the surface leaving behind a carboxylate species. In the acetone case, only methyl radical PSD was detected and acetate was left on the surface. In the butanone case there was a possibility of either methyl or ethyl radical ejection, with propionate or acetate left behind, respectively. However, only ethyl radical PSD was detected and the species left on the surface (acetate) was the same as in the acetone case. The preference for ethyl radical ejection is linked to the greater stability of the C-CH 3 bond in butanone over that of the C-C 2H 5 bond. Unlike in the acetone case, where the ejected methyl radicals did not participate in thermal chemistry on the TiO 2(1 1 0) surface after photoactivation of the acetone diolate, ethyl radicals photodesorbing at 100 K from butanone diolate showed preference for dehydrogenation to ethene on the surface through the influence of coadsorbed oxygen. These results reemphasize the mechanistic importance of organic radical production during photooxidation reactions on TiO 2 surface.

  20. Crystal structure of (eth­oxy­ethyl­idene)di­methyl­aza­nium ethyl sulfate

    PubMed Central

    Tiritiris, Ioannis; Saur, Stefan; Kantlehner, Willi

    2015-01-01

    In the title salt, C6H14NO+·C2H5SO4 −, the C—N bond lengths in the cation are 1.2981 (14), 1.4658 (14) and 1.4707 (15) Å, indicating double- and single-bond character, respectively. The C—O bond length of 1.3157 (13) Å shows double-bond character, indicating charge delocalization within the NCO plane of the iminium ion. In the crystal, C—H⋯O hydrogen bonds between H atoms of the cations and O atoms of neighbouring ethyl sulfate anions are present, generating a three-dimensional network. PMID:26870525

  1. Li-Ion Cells Employing Electrolytes With Methyl Propionate and Ethyl Butyrate Co-Solvents

    NASA Technical Reports Server (NTRS)

    Smart, Marshall C.; Bugga, Ratnakumar V.

    2011-01-01

    Future NASA missions aimed at exploring Mars and the outer planets require rechargeable batteries that can operate at low temperatures to satisfy the requirements of such applications as landers, rovers, and penetrators. A number of terrestrial applications, such as hybrid electric vehicles (HEVs) and electric vehicles (EVs) also require energy storage devices that can operate over a wide temperature range (i.e., -40 to +70 C), while still providing high power capability and long life. Currently, the state-of-the-art lithium-ion system has been demonstrated to operate over a wide range of temperatures (-30 to +40 C); however, the rate capability at the lower temperatures is very poor. These limitations at very low temperatures are due to poor electrolyte conductivity, poor lithium intercalation kinetics over the electrode surface layers, and poor ionic diffusion in the electrode bulk. Two wide-operating-temperature-range electrolytes have been developed based on advances involving lithium hexafluorophosphate-based solutions in carbonate and carbonate + ester solvent blends, which have been further optimized in the context of the technology and targeted applications. The approaches employed include further optimization of electrolytes containing methyl propionate (MP) and ethyl butyrate (EB), which are effective co-solvents, to widen the operating temperature range beyond the baseline systems. Attention was focused on further optimizing ester-based electrolyte formulations that have exhibited the best performance at temperatures ranging from -60 to +60 C, with an emphasis upon improving the rate capability at -20 to -40 C. This was accomplished by increasing electrolyte salt concentration to 1.20M and increasing the ester content to 60 percent by volume to increase the ionic conductivity at low temperatures. Two JPL-developed electrolytes 1.20M LiPF6 in EC+EMC+MP (20:20:60 v/v %) and 1.20M LiPF6 in EC+EMC+EB (20:20:60 v/v %) operate effectively over a wide

  2. Methyl ethyl ketone (MEK) in urine as biological index of exposure.

    PubMed

    Imbriani, M; Ghittori, S; Pezzagno, G; Capodaglio, E

    1989-11-01

    Fifteen human volunteers were exposed to methyl ethyl ketone (MEK) vapor at 11.9-621.8 mg/m3 for a period of 2 to 4 hours at rest (ten cases) and during light physical exercise (five cases). Subsequently 78 workers occupationally exposed to MEK in a manufacture of leather suitcases (median value: 75.5 mg/m3; geometrical standard deviation: 3.12 mg/m3; range: 6-790) were studied. The analyses were performed by means of a Gas Chromatograph (GC) Hewlett-Packard 5880 A connected with a Mass Selective Detector (MSD). The relative uptake (R) of MEK was about 0.54 (standard deviation: 0.05) and it keeps practically constant either at rest or during light effort (V < 30 L/min). A linear relationship existed in the experimentally exposed subjects between urinary concentration (Cu) and amount of MEK absorbed (U) (Cu = 3.05 x U-162.1; r = 0.95; n = 15) (Cu = micrograms/L; U = mg). Both in the experimentally exposed subjects and in the occupationally exposed workers, the urinary concentration of MEK shoved a linear relationship to the corresponding environmental time-weighted average concentration (CI). The correlation coefficients (r) were 0.93 in occupationally exposed subjects (regression equation: Cu = 0.004 x CI + 0.118; n = 78); Cu = mg/L; CI = mg/m3) and more than 0.93 in experimentally exposed groups. The findings indicate that the urinary concentration of MEK can be used as an appropriate biological exposure indicator.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:2562745

  3. Brahmarasayana protects against Ethyl methanesulfonate or Methyl methanesulfonate induced chromosomal aberrations in mouse bone marrow cells

    PubMed Central

    2012-01-01

    Background Ayurveda, the traditional Indian system of medicine has given great emphasis to the promotion of health. Rasayana is one of the eight branches of Ayurveda which refers to rejuvenant therapy. It has been reported that rasayanas have immuno-modulatory, antioxidant and antitumor functions, however, the genotoxic potential and modulation of DNA repair of many rasayanas have not been evaluated. Methods The present study assessed the role of Brahmarasayana (BR) on Ethyl methanesulfonate (EMS)-and Methyl methanesulfonate (MMS)-induced genotoxicity and DNA repair in in vivo mouse test system. The mice were orally fed with BR (5 g or 8 mg / day) for two months and 24 h later EMS or MMS was given intraperitoneally. The genotoxicity was analyzed by chromosomal aberrations, sperm count, and sperm abnormalities. Results The results have revealed that BR did not induce significant chromosomal aberrations when compared to that of the control animals (p >0.05). On the other hand, the frequencies of chromosomal aberrations induced by EMS (240 mg / kg body weight) or MMS (125 mg / kg body weight) were significantly higher (p<0.05) to that of the control group. The treatment of BR for 60 days and single dose of EMS or MMS on day 61, resulted in significant (p <0.05) reduction in the frequency of chromosomal aberrations in comparison to EMS or MMS treatment alone, indicating a protective effect of BR. Constitutive base excision repair capacity was also increased in BR treated animals. Conclusion The effect of BR, as it relates to antioxidant activity was not evident in liver tissue however rasayana treatment was observed to increase constitutive DNA base excision repair and reduce clastogenicity. Whilst, the molecular mechanisms of such repair need further exploration, this is the first report to demonstrate these effects and provides further evidence for the role of brahmarasayana in the possible improvement of quality of life. PMID:22853637

  4. Carcinogen-induced DNA repair in nucleotide-permeable Escherichia coli cells. Induction of DNA repair by the carcinogens methyl and ethyl nitrosourea and methyl methanesulfonate.

    PubMed

    Thielmann, H W; Vosberg, H P; Reygers, U

    1975-08-15

    Ether-permeabilized (nucleotide-permeable) cells of Escherichia coli show excision repair of their DNA after having been exposed to the carcinogens N-methyl-N-nitrosourea (MeNOUr), N-ethyl-N-nitrosourea (EtNOUr) and methyl methanesulfonate (MeSO2OMe) which are known to bind covalently to DNA. Defect mutations in genes uvrA, uvrB, uvrC, recA, recB, recC and rep did not inhibit this excision repair. Enzymic activities involved in this repair were identified by measuring size reduction of DNA, DNA degradation to acid-soluble nucleotides and repair polymerization. 1. In permeabilized cells methyl and ethyl nitrosourea induced endonucleolytic cleavage of endogenous DNA, as determined by size reduction of denatured DNA in neutral and alkaline sucrose gradients. An enzymic activity from E. coli K-12 cell extracts was purified (greater than 2000-fold) and was found to cleave preferentially methyl-nitrosourea-treated DNA and to convert the methylated supercoiled DNA duplex (RFI) of phage phiX 174 into the nicked circular form. 2. Degradation of alkylated cellular DNA to acid solubility was diminished in a mutant lacking the 5' leads to 3' exonucleolytic activity of DNA polymerase I but was not affected in a mutant which lacked the DNA polymerizing but retained the 5' leads 3' exonucleolytic activity of DNA polymerase I. 3. An easily measurable effect is carcinogen-induced repair polymerization, making it suitable for detection of covalent binding of carcinogens and potentially carcinogenic compounds. PMID:170107

  5. An XAFS Study of Niobium chloride in the ionic liquid 1-ethyl-3-methyl imidazolium chloride/ aluminum chloride

    SciTech Connect

    D Roeper; K Pandya; G Cheek; W OGrady

    2011-12-31

    Niobium chloride was studied with extended X-ray absorption fine structure spectroscopy (EXAFS) in acidic and basic aluminum chloride/1-ethyl-3-methyl imidazolium chloride (EMIC) ionic liquids. Although anhydrous Nb2Cl10 is more soluble in the basic melt than in the acidic melt, the EXAFS data shows that the coordination shell around the niobium does not change in the different ionic liquids. Both the acidic and basic melts show a coordination of five chlorides in the first shell. This indicates that in this series of ionic liquids, the Nb2Cl10 breaks up into two NbCl5 entities in both the acidic and the basic melts.

  6. Effect of ethanol, carbon tetrachloride, and methyl ethyl ketone on butanol oxidase activity in rat lung and liver

    SciTech Connect

    Carlson, G.P. )

    1989-01-01

    Tha ability of the rat liver to oxidize 2-butanol via a cytochrome P-450-mediated mixed-function oxidase reaction is well known. The purpose of this study was to examine this microsomal alcohol oxidizing system in rat lung and determine if it could be altered by treatments that inhibit or induce this activity. 2-Butanol was incubated with microsomal preparations from male rats, and methyl ethyl ketone production was measured by gas chromatography. The rate was six to eight times lower in lung than in liver. Administration of low doses of ethanol (0.5 ml/kg and 1.0 ml/kg) ip for 7 d did not alter activity in the liver but was inhibitory in the lung, as was a high dose of 3.0 ml/kg in the liver. Carbon tetrachloride (1.0 ml/kg, ip) decreased activity in both tissues, especially the lung. The effects of the two inhibitors were not additive. Methyl ethyl ketone induced 2-butanol oxidation in both tissues. The lung possesses butanol oxidase activity that is alterable by both inhibitors and inducers.

  7. Addition of dimethylsulphoxide to methyl-tert-butyl ether and ethyl propionate increases cholesterol dissolving capacity and cholesterol gall stone dissolution in vitro.

    PubMed Central

    Bergman, J J; Groen, A K; Huibregtse, K; Tytgat, G N

    1994-01-01

    There is a discrepancy between in vitro cholesterol dissolving efficacy of methyl-tert-butyl ether (MTBE) and ethyl propionate and cholesterol gall stone dissolution in vivo. This study investigated whether the presence of bile changes the cholesterol dissolving capacity of MTBE and ethyl propionate. The addition of dimethylsulphoxide to MTBE or ethyl propionate was also studied to discover if it improves the dissolving capacity for cholesterol gall stones. The presence of bile caused a 25% decrease in cholesterol dissolving capacity of both MTBE and ethyl propionate (p < 0.0001). This inhibitory effect of bile could be overcome by the addition of dimethyl-sulphoxide: dimethylsulphoxide caused an increase in cholesterol dissolving capacity of MTBE and ethyl propionate, the increase depending on the dimethyl-sulphoxide/bile ratio in the mixture. Mean dissolution time of weight, size, and patient matched cholesterol gall stones was 220 minutes in MTBE and 130 minutes in MTBE/dimethylsulphoxide (p < 0.0001). No stones dissolved completely in ethyl propionate or ethyl propionate/dimethyl-sulphoxide within 300 minutes. In conclusion, MTBE/dimethylsulphoxide is a more potent dissolving agent for cholesterol gall stones than MTBE, giving a 40% reduction in dissolution time. Addition of dimethylsulphoxide to ethyl propionate does not result in faster stone dissolution. MTBE and MTBE/dimethylsulphoxide are far superior to ethyl propionate as solvents for cholesterol gall stones. PMID:7828992

  8. Crystal structure of the tetra­gonal polymorph of bis­(1-ethyl-3-methyl­imidazolium) tetra­bromido­cadmate

    PubMed Central

    Đorđević, Tamara; Gerger, Sabrina; Karanović, Ljiljana

    2016-01-01

    Both unique Cd atoms in the tetra­gonal polymorph of bis­(1-ethyl-3-methyl­imidazolium) tetra­bromido­cadmate, (C6H11N2)2[CdBr4], occupy special positions (site symmetry -4). The crystal structure consists of isolated tetra­hedral [CdBr4]2− anions which are surrounded by 1-ethyl-3-methyl­imidazolium cations. The methyl and ethyl side chains of the cations show positional disorder in a 0.590 (11):0.410 (11) ratio. In the crystal, (C6H11N2)+ cations display three weak C—H⋯Br hydrogen-bond inter­actions through the imidazolium ring H atoms with the Br− ligands of the surrounding complex anions. The alkyl groups of the side chains are not involved in hydrogen bonding. PMID:27555953

  9. Experimental study of the autoignition of C{sub 8}H{sub 16}O{sub 2} ethyl and methyl esters in a motored engine

    SciTech Connect

    Zhang, Yu.; Boehman, Andre L.

    2010-03-15

    Autoignition of two biodiesel surrogates, methyl heptanoate and ethyl hexanoate, was studied in a motored CFR engine at an equivalence ratio of 0.25 and an intake temperature of 155 C. The engine compression ratio was gradually increased from the lowest point (4.43) to the point where significant high temperature heat release (HTHR) occurred. Within the test range of this work, both of the two esters exhibited evident cool flame behavior. At the same compression ratio, methyl heptanoate was observed to have both an earlier onset and a higher magnitude of low temperature heat release (LTHR) than ethyl hexanoate, indicating that methyl heptanoate is more reactive in the low temperature region than ethyl hexanoate. GC-MS analyses of the reaction intermediates from the oxidation of the two esters showed that the alkyl chain of fatty acid esters experiences the typical paraffin-like low temperature oxidation sequence. Based on the observations from GC-MS analyses, major low temperature oxidation pathways of ethyl hexanoate are proposed in this work. Also, it is observed that the abstraction of H-atoms on the {alpha}-carbon of the ester carbonyl group plays an important role in the oxidation of fatty acid esters. In addition, the identification of hexanoic acid among the reaction intermediates from low temperature oxidation of ethyl hexanaoate together with the observation of more fuel carbon being converted to C{sub 2}H{sub 4} during ethyl hexanoate oxidation than during methyl heptanoate oxidation provide evidence for the existence of the six-centered unimolecular elimination reaction during low temperature oxidation of ethyl esters. (author)

  10. An XAFS Study of Tantalum Chloride in the Ionic Liquid 1-ethyl-3-methyl Imidazolium Chloride/ aluminum Chloride

    SciTech Connect

    D Roeper; K Pandya; G Cheek; W OGrady

    2011-12-31

    Tantalum chloride was studied with extended X-ray absorption fine structure spectroscopy (XAFS) in acidic and basic aluminum chloride/1-ethyl-3-methyl imidazolium chloride ionic liquids (ILs). Anhydrous Ta2Cl10 is more soluble in the basic solution than in the acidic solution and the X-ray absorption data shows that the coordination shell of chlorides around the tantalum is larger in the basic solution. In the acidic solution, tantalum has five chlorides in its coordination shell while in the basic solution; the tantalum is coordinated by seven chlorides. This indicates that the Lewis acidity of the tantalum chloride causes the Ta to coordinate differently in the acidic and the basic solutions.

  11. [Role of mexidol (2-ethyl-6-methyl-3-hydroxypyridine succinate) in the obtaining of stabilized magnetite nanoparticles for biomedical application].

    PubMed

    Vazhnichaya, Ye M; Mokliak, Ye V; Kurapov, Yu A; Zabozlaev, A A

    2015-01-01

    Magnetite nanoparticles (NPs) are studied as agents for magnetic resonance imaging, hyperthermia of malignant tumors, targeted drug delivery as well as anti-anemic action. One of the main problems of such NPs is their aggregation that requires creation of methods for magnetite NPs stabilization during preparation of liquid medicinal forms on their basis. The present work is devoted to the possibility of mexidol (2-ethyl-6-methyl-3-hydroxypyridine succinate) use for solubilization of magnetite NPs in hydrophilic medium. For this purpose, the condensate produced by electron-beam evaporation and condensation, with magnetite particles of size 5-8 nm deposited into the crystals of sodium chloride were used in conjunction with substance of mexidol (2-ethyl-6-methyl-3-hydroxypyridine succinate), and low molecular weight polyvinylpyrrolidone (PVP). The NP condensate was dispersed in distilled water or PVP or mexidol solutions. NPs size distribution in the liquid phase of the systems was determined by photon correlation spectroscopy, iron (Fe) concentration was evaluated by atomic emission spectrometry. It is shown that in the dispersion prepared in distilled water, the major amount of NPs was of 13-120 nm in size, in mexidol solution - 270-1700 nm, in PVP solution - 30-900 nm. In the fluid containing magnetite NPs together with mexidol and PVP, the main fraction (99.9%) was characterized by the NPs size of 14-75 nm with maximum of 25 nm. This system had the highest iron concentration: it was similar to that in the sample with mexidol solution and 6.6-7.3 times higher than the concentration in the samples with distilled water or PVP. Thus, in the preparation of aqueous dispersions based on magnetite NPs condensate, mexidol provides a transition of Fe to the liquid phase in amount necessary to achieve its biological activity, and PVP stabilizes such modified NPs. PMID:26215417

  12. Biodegradation of the gasoline oxygenates methyl tert-butyl ether, ethyl tert-butyl ether, and tert-amyl methyl ether by propane-oxidizing bacteria.

    PubMed Central

    Steffan, R J; McClay, K; Vainberg, S; Condee, C W; Zhang, D

    1997-01-01

    Several propane-oxidizing bacteria were tested for their ability to degrade gasoline oxygenates, including methyl tert-butyl ether (MTBE), ethyl tert-butyl ether (ETBE), and tert-amyl methyl ether (TAME). Both a laboratory strain and natural isolates were able to degrade each compound after growth on propane. When propane-grown strain ENV425 was incubated with 20 mg of uniformly labeled [14C]MTBE per liter, the strain converted > 60% of the added MTBE to 14CO2 in < 30 h. The initial oxidation of MTBE and ETBE resulted in the production of nearly stoichiometric amounts of tert-butyl alcohol (TBA), while the initial oxidation of TAME resulted in the production of tert-amyl alcohol. The methoxy methyl group of MTBE was oxidized to formaldehyde and ultimately to CO2. TBA was further oxidized to 2-methyl-2-hydroxy-1-propanol and then 2-hydroxy isobutyric acid; however, neither of these degradation products was an effective growth substrate for the propane oxidizers. Analysis of cell extracts of ENV425 and experiments with enzyme inhibitors implicated a soluble P-450 enzyme in the oxidation of both MTBE and TBA. MTBE was oxidized to TBA by camphor-grown Pseudomonas putida CAM, which produces the well-characterized P-450cam, but not by Rhodococcus rhodochrous 116, which produces two P-450 enzymes. Rates of MTBE degradation by propane-oxidizing strains ranged from 3.9 to 9.2 nmol/min/mg of cell protein at 28 degrees C, whereas TBA was oxidized at a rate of only 1.8 to 2.4 nmol/min/mg of cell protein at the same temperature. PMID:9361407

  13. 40 CFR 721.8450 - 2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2-Propenoic acid, 2-methyl-, 2- ethyl ester. 721.8450 Section 721.8450 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  14. 40 CFR 721.8450 - 2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2-Propenoic acid, 2-methyl-, 2- ethyl ester. 721.8450 Section 721.8450 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  15. 40 CFR 721.8450 - 2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2-Propenoic acid, 2-methyl-, 2- ethyl ester. 721.8450 Section 721.8450 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  16. 40 CFR 721.8450 - 2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2-Propenoic acid, 2-methyl-, 2- ethyl ester. 721.8450 Section 721.8450 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  17. Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theory.

    PubMed

    Otsuka, Takao; Sumita, Masato; Izawa, Hironori; Morihashi, Kenji

    2016-07-21

    Electron transfer (ET) states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide are responsible for its photophysics. Investigation of an ET state based on constrained density functional theory (CDFT) revealed that nonradiative decay from the ET excited state is mediated by the interaction of the iodine atom with the 1,8-naphthalimide or the imidazolium group. PMID:27222312

  18. Synthesis and properties of new derivatives of ethyl 7-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido [2,3-d]pyrimidine-5-carboxylate.

    PubMed

    Sladowska, H; Bartoszko-Malik, A; Zawisza, T

    1990-01-01

    Condensation of diethyl 2-amino-6-methylpyridine-3,4-dicarboxylate with phenyl or cyclohexyl isocyanates gave the corresponding derivatives of ethyl 7-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido [2,3-d]pyrimidine- 5-carboxylate[(V), (VI)]. Alkylation of (V) and (VI) afforded the corresponding N-1 substituted derivatives (XI-XIX). PMID:2337441

  19. The synthesis and investigation of impurities found in Clandestine Laboratories: Baeyer-Villiger Route Part I; Synthesis of P2P from benzaldehyde and methyl ethyl ketone.

    PubMed

    Doughty, David; Painter, Ben; Pigou, Paul E; Johnston, Martin R

    2016-06-01

    The synthesis of impurities detected in clandestinely manufactured Amphetamine Type Stimulants (ATS) has emerged as more desirable than simple "fingerprint" profiling. We have been investigating the impurities formed when phenyl-2-propanone (P2P) 5, a key ATS precursor, is synthesised in three steps; an aldol condensation of benzaldehyde and methyl ethyl ketone (MEK); a Baeyer-Villiger reaction; and ester hydrolysis. We have identified and selectively synthesised several impurities that may be used as route specific markers for this series of synthetic steps. Specifically these impurities are 3-methyl-4-phenyl-3-buten-2-one 3, 2-methyl-1,5-diphenylpenta-1,4-diene-3-one 9, 2-(methylamino)-3-methyl-4-phenyl-3-butene 16, 2-(Methylamino)-3-methyl-4-phenylbutane 17, and 1-(methylamino)-2-methyl-1,5-diphenylpenta-4-ene-3-one 22. PMID:27081790

  20. 3-Ethyl-2-methyl-5-methyl-ene-6,7-di-hydroindol-4(5H)-one.

    PubMed

    Sonar, Vijayakumar N; Parkin, Sean; Crooks, Peter A

    2007-01-01

    The title compound, C(12)H(15)NO, a degradation product of molindone hydro-chloride, was prepared by the reaction of molindone with methyl iodide and subsequent reaction of the resulting quaternary ammonium salt with 2N aqueous sodium hydroxide. The newly formed double bond is exocyclic in nature and the carbonyl group is conjugated with the π-electrons of the pyrrole ring. The six-membered ring is in the half-chair conformation. The H atom attached to the N atom is involved in an inter-molecular hydrogen bond with the O atom of a screw-related mol-ecule, thus forming a continuous chain. PMID:21200723

  1. Synthesis and characterization of bis-(2-cyano-1-methyl-3-{2- {{(5-methylimidazol-4-yl)methyl}thio}ethyl)guanidine copper(II) sulfate tetrahydrate

    NASA Astrophysics Data System (ADS)

    Rahardjo, Sentot B.; Endah Saraswati, Teguh; Pramono, Edy; Fitriana, Nur

    2016-02-01

    Complex of copper(II) with 2-cyano-1-methyl-3-{2-{{(5-methylimidazol-4- yl)methyl}thio}ethyl)guanidin(xepamet) had been synthesized in 1 : 4 mole ratio of metal to the ligand in methanol. The complex was characterized by metal analysis, thermal gravimetry/differential thermal analyzer (TG/DTA), molar conductivity meter, (Fourier transform infrared spectroscopy) FT-IR, UV-Vis spectroscopy, and magnetic susceptibility balance. The molar conductivity measurement shows that the complex was 2: 1 for electrolyte and SO42- which was acting as a counter ion. The thermal analysis by Thermogravimetric (TG) indicates that the complex contained four molecules of H2O. The Infrared spectral data indicates that functional groups of (C=N) imidazole and (C-S) are coordinated to the center ion Cu2+. Magnetic moment measurement shows that the complex is paramagnetic with peff = 1.78 ± 0.01 BM. Electronic spectra of the complex show a broad band at 608 nm (16447.23 cm-1) are due to Eg→T2g transition. Based on those of characteristics, The complex formula was estimated as [Cu(xepamet)2]SO4.4H2O. The structure of [Cu(xepamet)2]SO4.4H2O complex is probably square planar.

  2. Synthesis, and anticonvulsant activity of new amides derived from 3-methyl- or 3-ethyl-3-methyl-2,5-dioxo-pyrrolidin-1-yl-acetic acids.

    PubMed

    Obniska, Jolanta; Rapacz, Anna; Rybka, Sabina; Góra, Małgorzata; Kamiński, Krzysztof; Sałat, Kinga; Żmudzki, Paweł

    2016-04-15

    This paper describes the synthesis of the library of 22 new 3-methyl- and 3-ethyl-3-methyl-2,5-dioxo-pyrrolidin-1-yl-acetamides as potential anticonvulsant agents. The maximal electroshock (MES) and the subcutaneous pentylenetetrazole (scPTZ) seizure models were used for screening all the compounds. The 6Hz model of pharmacoresistant limbic seizures was applied for studying selected derivatives. Six amides were chosen for pharmacological characterization of their antinociceptive activity in the formalin model of tonic pain as well as local anesthetic activity was assessed in mice. The pharmacological data indicate on the broad spectra of activity across the preclinical seizure models. Compounds 10 (ED50=32.08mg/kg, MES test) and 9 (ED50=40.34mg/kg, scPTZ test) demonstrated the highest potency. These compounds displayed considerably better safety profiles than clinically relevant antiepileptic drugs phenytoin, ethosuximide, or valproic acid. Several molecules showed antinociceptive and local anesthetic properties. The in vitro radioligand binding studies demonstrated that the influence on the sodium and calcium channels may be one of the essential mechanisms of action. PMID:26970661

  3. Chirped Pulse-Fourier Transform Microwave Spectroscopy of Ethyl 3-METHYL-3-PHENYLGLYCIDATE (strawberry Aldehyde)

    NASA Astrophysics Data System (ADS)

    Shipman, Steven T.; Neill, Justin L.; Muckle, Matt T.; Suenram, Richard D.; Pate, Brooks H.

    2009-06-01

    Strawberry aldehyde (C_{12} O_3 H_{14}), a common artificial flavoring compound, has two non-interconvertible conformational families defined by the relative stereochemistry around its epoxide carbons. In one family, referred to as the trans because the two large substituents (a phenyl ring and an ethyl ester) are on opposite sides of the epoxide ring, these two substituents are unable to interact with each other. However, in the cis family, there is a long-range interaction that is difficult to accurately capture in electronic structure calculations. Three trans and two cis conformations have been assigned by broadband chirped pulse Fourier transform microwave spectroscopy, along with the C-13 isotopomers in natural abundance for one conformer from each of the families. The agreement of the rotational constants, relative dipole moments, and relative energies between theory and experiment is excellent, even at relatively crude levels of theory, for the trans family, but is quite poor for the cis conformers. In addition, due to the reactivity of strawberry aldehyde and the high temperature to which it must be heated to yield a suitable vapor pressure, several decomposition products have been assigned, and more, as of yet unassigned, are likely to be present. This project demonstrates some of the challenges in performing large-molecule rotational spectroscopy.

  4. Macroscopic and microscopic study of 1-ethyl-3-methyl-imidazolium acetate-DMSO mixtures.

    PubMed

    Radhi, Asanah; Le, Kim Anh; Ries, Michael E; Budtova, Tatiana

    2015-01-29

    Macroscopic (steady-state viscosity, density) and microscopic (NMR chemical shifts, (1)H NMR relaxation times, and diffusion) properties of the 1-ethyl-3-methylimidazolium acetate ([EMIM][OAc])-dimethyl sulfoxide (DMSO) mixture were studied in detail as a function of DMSO molar fraction at various temperatures. Temperature dependencies were used to calculate the activation energies. NMR results indicate that at low molar fraction of DMSO (<0.4), it weakly associates with the cation and in doing so disrupts the strong ion-ion association that exists in the pure ionic liquid. Stokes-Einstein equation, which linearly correlates the diffusion coefficient of a spherical molecule and macroscopic viscosity, was shown to work well for the [EMIM][OAc]-DMSO mixture. The influence of DMSO on the "anomalous" diffusion in [EMIM][OAc] ("quick" cation vs "slow" anion) was investigated; it was demonstrated that DMSO makes the cation diffusion slower. All parameters studied showed relatively small deviations from the ideal mixing rule behavior (from 20% to 50% difference between experimental and theoretically predicted results), confirming weak interactions between the components. PMID:25565058

  5. Kinetics of Exchange Between Zero-, One-, and Two-Hydrogen-Bonded States of Methyl and Ethyl Acetate in Methanol

    PubMed Central

    Chuntonov, Lev; Pazos, Ileana M.; Ma, Jianqiang; Gai, Feng

    2015-01-01

    It has recently been shown that the ester carbonyl stretching vibration can be used as a sensitive probe of local electrostatic field in molecular systems. To further characterize this vibrational probe and extend its potential applications, we studied the kinetics of chemical exchange between differently hydrogen-bonded (H-bonded) ester carbonyl groups of methyl acetate (MA) and ethyl acetate (EA) in methanol. We found that while both MA and EA can form zero, one, or two H-bonds with the solvent, the population of the 2hb state in MA is significantly smaller than that in EA. Using a combination of linear and non-linear infrared measurements and numerical simulations, we further determined the rate constants for the exchange between these differently H-bonded states. We found that for MA the chemical exchange reaction between the two dominant states (i.e., 0hb and 1hb states) has a relaxation rate constant of 0.14 ps−1, whereas for EA the three-state chemical exchange reaction occurs in a predominantly sequential manner with the following relaxation rate constants: 0.11 ps−1 for exchange between 0hb and 1hb states, 0.12 ps−1 for exchange between 1hb and 2hb states. PMID:25738661

  6. Synthesis of magnetron sputtered WO₃ nanoparticles-degradation of 2-chloroethyl ethyl sulfide and dimethyl methyl phosphonate.

    PubMed

    Verma, Monu; Chandra, Ramesh; Gupta, Vinod Kumar

    2015-09-01

    In the present study, tungsten oxide nanoparticles were synthesized using DC magnetron sputtering and investigated their potential for decontamination of 2-chloroethyl ethyl sulfide (CEES) and dimethyl methyl phosphonate (DMMP). The tungsten oxide nanoparticles were characterized by Powder XRD, FE-SEM, EDS, TEM, TGA, N2-BET and FT-IR techniques. The XRD patterns of as-deposited and post annealed tungsten oxide nanoparticles reveal that the crystallite size of detected monoclinic phase WO3 nanoparticle was increased with increasing annealing temperatures. The phase and increase in particles size of WO3 nanoparticles were also confirmed by Raman and TEM analyses. The obtained surface area (∼63-33 m(2)/g) of magnetron sputtered WO3 nanoparticles was found to be enhanced significantly as compared to reported surface area of WO3 nanoparticles synthesis by various techniques. The study of degradation reactions of CEES and DMMP on the surface of obtained nanoparticles was carried out by using GC and GC-MS techniques. The decontamination reactions were found to be pseudo first order steady state with rate constant (k) and half life values 0.143-0.109 h(-1) and 4.82-6.49 h for CEES and 0.018-0.010 h(-1) and 36.87-66.65 h for DMMP, respectively. The FT-IR data reveal the role of hydrolysis reactions in the decontamination of CEES as well as DMMP. PMID:25965433

  7. Biocatalytic Resolution of Rac-α-Ethyl-2-Oxo-Pyrrolidineacetic Acid Methyl Ester by Immobilized Recombinant Bacillus cereus Esterase.

    PubMed

    Zheng, Jian-Yong; Liu, Yin-Yan; Luo, Wei-Feng; Zheng, Ren-Chao; Ying, Xiang-Xian; Wang, Zhao

    2016-04-01

    A new esterase-producing strain (Bacillus cereus WZZ001) which exhibiting high hydrolytic activity and excellent enantioselectivity on rac-α-ethyl-2-oxo-pyrrolidineacetic acid methyl ester (R, S-1) has been isolated from soil sample by our laboratory. In this study, the stereoselective hydrolysis of (R, S-1) was performed using the recombinant Bacillus cereus esterase which expressed in Escherichia coli BL21 (DE3). Under the optimized conditions of pH 8.0, 35 °C, and concentration of substrate 400 mM, a successful enzymatic resolution was achieved with an e.e. s of 99.5 % and conversion of 49 %. Immobilization considerably increased the reusability of the recombinant esterase; the immobilized enzyme showed excellent reusability during 6 cycles of repeated 2 h reactions at 35 °C. Thereby, it makes the recombinant B. cereus esterase a usable biocatalyst for industrial application. PMID:26695776

  8. Laboratory simulated dissipation of metsulfuron methyl and chlorimuron ethyl in soils and their residual fate in rice, wheat and soybean at harvest.

    PubMed

    Sanyal, Nilanjan; Pramanik, Sukhendu Kumar; Pal, Raktim; Chowdhury, Ashim

    2006-03-01

    Two sulfonylurea herbicides, metsulfuron methyl (Ally 20 WP) and chlorimuron ethyl (Classic 25 WP) were evaluated for their dissipation behaviour in alluvial, coastal saline and laterite soils under laboratory incubated condition at 60% water holding capacity of soils and 30 degrees C temperature was maintained. In field study herbicides were applied twice for the control of grasses, annual and perennials broad leaves weeds and sedges in rice, wheat and soybean to find out the residual fate of both the herbicides on different matrices of respective crops after harvest. Extraction and clean up methodologies for the herbicides were standardized and subsequently analyzed by HPLC. The study revealed that the half-lives of metsulfuron methyl and chlorimuron ethyl ranged from 10.75 to 13.94 d irrespective of soils and doses applied. Field trials with rice, wheat and soybean also revealed that these two herbicides could safely be recommended for application as no residues were detected in the harvest samples. PMID:16502507

  9. Common and distinct gene expression patterns induced by the herbicides 2,4-dichlorophenoxyacetic acid, cinidon-ethyl and tribenuron-methyl in wheat.

    PubMed

    Pasquer, Frédérique; Ochsner, Urs; Zarn, Jürg; Keller, Beat

    2006-12-01

    In wheat, herbicides are used to control weeds. Little is known about the changes induced in the metabolism of tolerant plants after herbicide treatment. The impact of three herbicides [2,4-dichlorophenoxyacetic acid (2,4-D), cinidon-ethyl and tribenuron-methyl] on the wheat transcriptome was studied using cDNA microarrays. Gene expression of plants grown in a controlled environment or in the field was studied between 24 h and 2 weeks after treatment. Under controlled conditions, 2,4-D induced genes of the phenylpropanoid pathway soon after treatment. Cinidon-ethyl triggered peroxidase and defence-related gene expression under controlled conditions, probably because reactive oxygen species are released by photo-oxidation of protoporphyrin-IX. The same genes were upregulated in the field as under controlled conditions, albeit at a weaker level. These results show that cinidon-ethyl specifically induces genes involved in plant defence. Under controlled conditions, tribenuron-methyl did not change the expression profile immediately after treatment, but defence-related genes were upregulated after 1 week. Sulfonylurea compounds such as tribenuron-methyl specifically inhibit acetolactate synthase and are rapidly detoxified, but the activity of some of the resulting metabolites could explain later changes in gene expression. Finally, overexpression of the isopropylmalate synthase gene, involved in branched-chain amino acid synthesis, and of defence-related genes was observed in the field after sulfonylurea treatment. PMID:17054088

  10. A Simple and Fast Method for the Production and Characterization of Methylic and Ethylic Biodiesels from Tucum Oil via an Alkaline Route

    PubMed Central

    de Oliveira, Marcelo Firmino; Vieira, Andressa Tironi; Batista, Antônio Carlos Ferreira; Rodrigues, Hugo de Souza; Stradiotto, Nelson Ramos

    2011-01-01

    A simple, fast, and complete route for the production of methylic and ethylic biodiesel from tucum oil is described. Aliquots of the oil obtained directly from pressed tucum (pulp and almonds) were treated with potassium methoxide or ethoxide at 40°C for 40 min. The biodiesel form was removed from the reactor and washed with 0.1 M HCl aqueous solution. A simple distillation at 100°C was carried out in order to remove water and alcohol species from the biodiesel. The oxidative stability index was obtained for the tucum oil as well as the methylic and ethylic biodiesel at 6.13, 2.90, and 2.80 h, for storage times higher than 8 days. Quality control of the original oil and of the methylic and ethylic biodiesels, such as the amount of glycerin produced during the transesterification process, was accomplished by the TLC, GC-MS, and FT-IR techniques. The results obtained in this study indicate a potential biofuel production by simple treatment of tucum, an important Amazonian fruit. PMID:21629751

  11. A simple and fast method for the production and characterization of methylic and ethylic biodiesels from tucum oil via an alkaline route.

    PubMed

    de Oliveira, Marcelo Firmino; Vieira, Andressa Tironi; Batista, Antônio Carlos Ferreira; de Souza Rodrigues, Hugo; Stradiotto, Nelson Ramos

    2011-01-01

    A simple, fast, and complete route for the production of methylic and ethylic biodiesel from tucum oil is described. Aliquots of the oil obtained directly from pressed tucum (pulp and almonds) were treated with potassium methoxide or ethoxide at 40°C for 40 min. The biodiesel form was removed from the reactor and washed with 0.1 M HCl aqueous solution. A simple distillation at 100°C was carried out in order to remove water and alcohol species from the biodiesel. The oxidative stability index was obtained for the tucum oil as well as the methylic and ethylic biodiesel at 6.13, 2.90, and 2.80 h, for storage times higher than 8 days. Quality control of the original oil and of the methylic and ethylic biodiesels, such as the amount of glycerin produced during the transesterification process, was accomplished by the TLC, GC-MS, and FT-IR techniques. The results obtained in this study indicate a potential biofuel production by simple treatment of tucum, an important Amazonian fruit. PMID:21629751

  12. New asymmetrical per-substituted cyclodextrins (2-O-methyl-3-O-ethyl- and 2-O-ethyl-3-O-methyl-6-O-t-butyldimethylsilyl-beta-derivatives) as chiral selectors for enantioselective gas chromatography in the flavour and fragrance field.

    PubMed

    Bicchi, Carlo; Cagliero, Cecilia; Liberto, Erica; Sgorbini, Barbara; Martina, Katia; Cravotto, Giancarlo; Rubiolo, Patrizia

    2010-02-12

    Asymmetrically substituted 6(I-VII)-O-t-butyldimethylsilyl(TBDMS)-3(I-VII)-O-ethyl-2(I-VII)-O-methyl-beta-cyclodextrin (MeEt-CD) and 6(I-VII)-O-TBDMS-2(I-VII)-O-ethyl-3(I-VII)-O-methyl-beta-cyclodextrin (EtMe-CD) were synthesised to evaluate the role of the substitution pattern in positions 2 and 3 on the enantioselectivity, in particular in view of their application to routine analysis in fast enantioselective gas chromatography (Es-GC). The chromatographic properties and enantioselectivities of the new derivatives were tested by separating the enantiomers of a series of medium-to-high volatility racemates in the flavour and fragrance field, and compared to those of the corresponding symmetrically substituted 6(I-VII)-O-TBDMS-2(I-VII),3(I-VII)-O-methyl-beta-CD (MeMe-CD) and 6(I-VII)-O-TBDMS-2(I-VII),3(I-VII)-O-ethyl-beta-CD (EtEt-CD), and were then applied to analysis of real-world essential oil (e.o.) samples. A new synthetic process including the sonochemical approach to obtain synthetic reproducibility and significant yields of the per-substituted derivatives with acceptable reaction times was developed. The results show that asymmetrically substituted methyl/ethyl CDs compared to the methyl or ethyl symmetrical derivatives in general provide better enantioselectivity in terms of both enantiomer resolution and number of separated chiral compounds, and show how the substitution pattern in positions 2 and 3 of the CD ring can influence the separation. Moreover, these new CD derivatives with better enantioselectivity are also shown to be very useful in routine analysis for the exhaustive control of samples containing several chiral characterizing markers in a single run. PMID:19846102

  13. A fitting program for molecules with two equivalent methyl tops and C2v point-group symmetry at equilibrium: Application to existing microwave, millimeter, and sub-millimeter wave measurements of acetone

    NASA Astrophysics Data System (ADS)

    Ilyushin, Vadim V.; Hougen, Jon. T.

    2013-07-01

    A program, called PAM_C2v_2tops, for fitting the high-resolution torsion-rotation spectra of molecules with two equivalent methyl rotors and C2v symmetry at equilibrium is described and applied to the spectrum of acetone [(CH3)2CO]. The G36 permutation-inversion group-theoretical considerations used in the design of the program are presented followed by a description of the structure of the program, which uses the principal axis method and a two-step diagonalization procedure. The program was used to carry out a weighted least-squares fit of 1720 microwave, millimeter-wave, and sub-millimeter-wave line frequencies of acetone that are available in the literature. The weighted standard deviation of 0.94 obtained here for a joint fit of rotational lines belonging to the ground, the lower torsional fundamental, and the higher torsional fundamental states of acetone represents significant progress in comparison with previous fitting attempts, especially for the excited torsional states.

  14. Atomistic simulations of the solid-liquid transition of 1-ethyl-3-methyl imidazolium bromide ionic liquid.

    PubMed

    Feng, Haijun; Zhou, Jian; Qian, Yu

    2011-10-14

    Achieving melting point around room temperature is important for applications of ionic liquids. In this work, molecular dynamics simulations are carried out to investigate the solid-liquid transition of ionic liquid 1-ethyl-3-methyl imidazolium bromide ([emim]Br) by direct heating, hysteresis, void-nucleation, sandwich, and microcanonical ensemble approaches. Variations of the non-bonded energy, density, diffusion coefficient, and translational order parameter of [emim]Br are analyzed as a function of temperature, and a coexisting solid-liquid system is achieved in the microcanonical ensemble method. The melting points obtained from the first three methods are 547 ± 8 K, 429 ± 8 K, and 370 ± 6 K; while for the sandwich method, the melting points are 403 ± 4 K when merging along the x-axis by anisotropic isothermal-isobaric (NPT) ensemble, 393 ± 4 K when along the y-axis by anisotropic NPT ensemble, and 375 ± 4 K when along the y-axis by isotropic NPT ensemble. For microcanonical ensemble method, when the slabs are merging along different directions (x-axis, y-axis, and z-axis), the melting points are 364 ± 3 K, 365 ± 3 K, and 367 ± 3 K, respectively, the melting points we get by different methods are approximately 55.4%, 21.9%, 5.1%, 14.5%, 11.6%, 6.5%, 3.4%, 3.7%, and 4.3% higher than the experimental value of 352 K. The advantages and disadvantages of each method are discussed. The void-nucleation and microcanonical ensemble methods are most favorable for predicting the solid-liquid transition. PMID:22010721

  15. Degradation of methyl and ethyl mercury into inorganic mercury by oxygen free radical-producing systems: involvement of hydroxyl radical.

    PubMed

    Suda, I; Totoki, S; Takahashi, H

    1991-01-01

    Degradation of methyl mercury (MeHg) and ethyl Hg (EtHg) with oxygen free radicals was studied in vitro by using three well-known hydroxyl radical (.OH)-producing systems, namely Cu2(+)-ascorbate, xanthine oxidase (XOD)-hypoxanthine (HPX)-Fe(III)EDTA and hydrogen peroxide (H2O2)-ultraviolet light B. For this purpose, the direct determination method for inorganic Hg was employed. MeHg and EtHg were readily degraded by these three systems, though the amounts of inorganic Hg generated from MeHg were one half to one third those from EtHg. Degradation activity of XOD-HPX-Fe(III)EDTA system was inhibited by superoxide dismutase, catalase and the .OH scavengers and stimulated by H2O2. Deletion of the .OH formation promoter Fe(III)EDTA from XOD-HPX-Fe(III)EDTA system resulted in the decreased degradation of MeHg and EtHg, which was enhanced by further addition of the iron chelator diethylenetriamine pentaacetic acid. In all these cases, a good correlation was observed between alkyl Hg degradation and deoxyribose oxidation determining .OH. By contrast, their degradation appeared to be unrelated to either superoxide anion (O2-) production or H2O2 production alone. We further confirmed that H2O2 (below 2 mM) itself did not cause significant degradation of MeHg and EtHg. These results suggested that .OH, but not O2- and H2O2, might be the oxygen free radical mainly responsible for the degradation of MeHg and EtHg. PMID:1647758

  16. Identification of 2-ethyl-4-methyl-3-thiazoline and 2-isopropyl-4-methyl-3-thiazoline for the first time in nature by the comprehensive analysis of sesame seed oil.

    PubMed

    Agyemang, David; Bardsley, Kathryn; Brown, Sharon; Kraut, Kenneth; Psota-Kelty, Linda; Trinnaman, Laurence

    2011-04-01

    Toasted sesame seed oil was comprehensively analyzed. It was extracted using the SAFE (Solvent-Assisted Flavor Evaporation) technique. The extract was analyzed by GC and GC-MS on 2 phases and a total of 87 components were identified, confirmed, and are presented in this paper. The major components were methylpyrazine; 2,5-dimethylpyrazine; 2,6-dimethylpyrazine; 2-ethyl-3,6-dimethylpyrazine; furfuryl alcohol; and guaiacol. In addition, as part of this analysis, 2-ethyl-4-methyl-3-thiazoline and 2-isopropyl-4-methyl-3-thiazoline were confirmed as being present in a natural product for the first time. Their identification, confirmation, and sensory evaluation have been documented here. PMID:21535804

  17. Atmospheric chemistry of methyl and ethyl N,N,N',N'-tetramethylphosphorodiamidate and O,S-dimethyl methylphosphonothioate.

    PubMed

    Aschmann, Sara M; Atkinson, Roger

    2013-10-31

    Rate constants for the reactions of OH radicals with methyl N,N,N',N'-tetramethylphosphorodiamidate [CH3OP(O)[N(CH3)2]2; MTMPDA], ethyl N,N,N',N'-tetramethylphosphorodiamidate [C2H5OP(O)[N(CH3)2]2; ETMPDA], and O,S-dimethyl methylphosphonothioate [CH3OP(O)(CH3)SCH3; OSDMMP] have been measured over the temperature range 281-349 K at atmospheric pressure of air using a relative rate method. The rate expressions obtained were 4.96 × 10(-12) e((1058±71)/T) cm(3) molecule(-1) s(-1) (1.73 × 10(-10) cm(3) molecule(-1) s(-1) at 298 K) for OH + MTMPDA, 4.46 × 10(-12) e((1144±95)/T) cm(3) molecule(-1) s(-1) (2.07 × 10(-10) cm(3) molecule(-1) s(-1) at 298 K) for OH + ETMPDA, and 1.31 × 10(-13) e((1370±229)/T) cm(3) molecule(-1) s(-1) (1.30 × 10(-11) cm(3) molecule(-1) s(-1) at 298 K) for OH + OSDMMP. The rate constant for OH + OSDMMP was independent of O2 content over the range 2.1-71% O2 at 296 ± 2 K. In addition, rate constants for the reactions of NO3 radicals and O3 with MTMPDA, of (1.4 ± 0.1) × 10(-12) cm(3) molecule(-1) s(-1) and <3.5 × 10(-19) cm(3) molecule(-1) s(-1), respectively, were measured at 297 ± 2 K. Products of the OH radical- and, for MTMPDA, NO3 radical-initiated reactions were investigated using gas chromatography and in situ atmospheric pressure ionization mass spectrometry. A product of molecular weight 180 was observed from the OH and NO3 radical-initiated reactions of MTMPDA, and this is attributed to CH3OP(O)[N(CH3)2]N(CH3)CHO. Similarly, a product of molecular weight 194 was observed from the OH + ETMPDA reaction and attributed to C2H5OP(O)[N(CH3)2]N(CH3)CHO. Possible reaction mechanisms are discussed. PMID:24134801

  18. Crystal structures of ethyl 6-(4-methyl-phen-yl)-4-oxo-4H-chromene-2-carboxyl-ate and ethyl 6-(4-fluoro-phen-yl)-4-oxo-4H-chromene-2-carboxyl-ate.

    PubMed

    Gomes, Ligia R; Low, John Nicolson; Fernandes, Carlos; Gaspar, Alexandra; Borges, Fernanda

    2016-01-01

    The crystal structures of two chromone derivatives, viz. ethyl 6-(4-methyl-phen-yl)-4-oxo-4H-chromene-2-carboxyl-ate, C19H16O4, (1), and ethyl 6-(4-fluoro-phen-yl)-4-oxo-4H-chromene-2-carboxyl-ate C18H13FO4, (2), have been determined: (1) crystallizes with two mol-ecules in the asymmetric unit. A comparison of the dihedral angles beween the mean planes of the central chromone core with those of the substituents, an ethyl ester moiety at the 2-position and a para-substituted phenyl ring at the 6-position shows that each mol-ecule differs significantly from the others, even the two independent mol-ecules (a and b) of (1). In all three mol-ecules, the carbonyl groups of the chromone and the carboxyl-ate are trans-related. The supra-molecular structure of (1) involves only weak C-H⋯π inter-actions between H atoms of the substituent phenyl group and the phenyl group, which link mol-ecules into a chain of alternating mol-ecules a and b, and weak π-π stacking inter-actions between the chromone units. The packing in (2) involves C-H⋯O inter-actions, which form a network of two inter-secting ladders involving the carbonyl atom of the carboxyl-ate group as the acceptor for H atoms at the 7-position of the chromone ring and from an ortho-H atom of the exocyclic benzene ring. The carbonyl atom of the chromone acts as an acceptor from a meta-H atom of the exocyclic benzene ring. π-π inter-actions stack the mol-ecules by unit translation along the a axis. PMID:26870574

  19. Chemo-Enzymatic Synthesis of Chiral Epoxides Ethyl and Methyl (S)-3-(Oxiran-2-yl)propanoates from Renewable Levoglucosenone: An Access to Enantiopure (S)-Dairy Lactone.

    PubMed

    Peru, Aurélien A M; Flourat, Amandine L; Gunawan, Christian; Raverty, Warwick; Jevric, Martyn; Greatrex, Ben W; Allais, Florent

    2016-01-01

    Chiral epoxides-such as ethyl and methyl (S)-3-(oxiran-2-yl)propanoates ((S)-1a/1b)-are valuable precursors in many chemical syntheses. Until recently, these compounds were synthesized from glutamic acid in four steps (deamination, reduction, tosylation and epoxide formation) in low to moderate overall yield (20%-50%). Moreover, this procedure requires some harmful reagents such as sodium nitrite ((eco)toxic) and borane (carcinogen). Herein, starting from levoglucosenone (LGO), a biobased chiral compound obtained through the flash pyrolysis of acidified cellulose, we propose a safer and more sustainable chemo-enzymatic synthetic pathway involving lipase-mediated Baeyer-Villiger oxidation, palladium-catalyzed hydrogenation, tosylation and treatment with sodium ethoxide/methoxide as key steps. This route afforded ethyl and methyl (S)-3-(oxiran-2-yl)propanoates in 57% overall yield, respectively. To demonstrate the potentiality of this new synthetic pathway from LGO, the synthesis of high value-added (S)-dairy lactone was undertaken from these epoxides and provided the target in 37% overall yield from LGO. PMID:27483225

  20. Investigations on the synthesis and properties of new derivatives of ethyl 3H-2-imino-7-methyl-4-oxopyrido [3,2-e]-1,3-thiazine-6-carboxylate and isomeric compounds.

    PubMed

    Sladowska, H; Zawisza, T

    1982-04-01

    Condensation of diethyl 2-chloro-6-methylpyridine-3,5-dicarboxylate (IV) with thiourea and alkyl or alkenyl N-mono- and N,N'-disubstituted thioureas gives mainly the corresponding derivatives of ethyl 3H-2-imino-7-methyl-4-oxopyrido [3,2-e]-1,3-thiazine-6-carboxylate (VI-XII). As by-products isomeric derivatives of ethyl 7-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrido [2,3-d) pyrimidine-6-carboxylate (XIII-XVIII) are formed. PMID:7084447

  1. Biological activity of palladium(II) and platinum(II) complexes of the acetone Schiff bases of S-methyl- and S-benzyldithiocarbazate and the X-ray crystal structure of the [Pd(asme)2] (asme=anionic form of the acetone Schiff base of S-methyldithiocarbazate) complex.

    PubMed

    Akbar Ali, Mohammad; Mirza, Aminul Huq; Butcher, Raymond J; Tarafder, M T H; Keat, Tan Boon; Ali, A Manaf

    2002-11-25

    Palladium(II) and platinum(II) complexes of general empirical formula, [M(NS)(2)] (NS=uninegatively charged acetone Schiff bases of S-methyl- and S-benzyldithiocarbazate; M=Pt(II) and Pd(II)) have been prepared and characterized by a variety of physicochemical techniques. Based on conductance, IR and electronic spectral evidence, a square-planar structure is assigned to these complexes. The crystal and molecular structure of the [Pd(asme)(2)] complex (asme=anionic form of the acetone Schiff base of S-methyldithiocarbazate) has been determined by X-ray diffraction. The complex has a distorted cis-square planar structure with the ligands coordinated to the palladium(II) ions as uninegatively charged bidentate NS chelating agents via the azomethine nitrogen and the mercaptide sulfur atoms. The distortion from a regular square-planar geometry is attributed to the restricted bite angles of the ligands. Antimicrobial tests indicate that the Schiff bases exhibit strong activities against the pathogenic bacteria, Bacillus subtilis (mutant defective DNA repair), methicillin-resistant Staphylococcus aureus, B. subtilis (wild type) and Pseudomonas aeruginosa and the fungi, Candida albicans (CA), Candida lypotica (2075), Saccharomyces cerevisiae (20341) and Aspergillus ochraceous (398)-the activities exhibited by these compounds being greater than that of the standard antibacterial and antifungal drugs, streptomycin and nystatin, respectively. The palladium(II) and platinum(II) complexes are inactive against most of these organisms but, the microbe, Pseudomonas aeruginosa shows strong sensitivity to the platinum(II) complexes. Screening of the compounds for their cytotoxicities against T-lymphoblastic leukemia cancer cells has shown that the acetone Schiff base of S-methyldithiocarbazate (Hasme) exhibits a very weak activity, whereas the S-benzyl derivative (Hasbz) is inactive. However, the palladium(II) complexes exhibit strong cytotoxicities against this cancer; their

  2. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2..., polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. (a) Chemical...-propenoic acid, 2-methyl-, 1,1′- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene,...

  3. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2..., polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. (a) Chemical...-propenoic acid, 2-methyl-, 1,1′- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene,...

  4. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2..., polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. (a) Chemical...-propenoic acid, 2-methyl-, 1,1′- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene,...

  5. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2..., polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. (a) Chemical...-propenoic acid, 2-methyl-, 1,1′- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene,...

  6. Photolytic degradation of chlorophenols from industrial wastewaters by organic oxidants peroxy acetic acid, para nitro benzoic acid and methyl ethyl ketone peroxide: identification of reaction products.

    PubMed

    Sharma, Swati; Mukhopadhyay, Mausumi; Murthy, Zagabathuni Venkata Panchakshari

    2014-01-01

    In this investigation, chlorophenol (CP) containing industrial wastewater was remediated by ultraviolet irradiation in conjunction with organic oxidants, peroxy acetic acid (PAA); para nitro benzoic acid (PNBA); and methyl ethyl ketone peroxide (MEKP). CP mineralization was studied with regard to chemical oxygen demand (COD) and chloride ion release under identical test conditions. COD depletion to the extent of 81% by PAA, 66% by PNBA, and 67% by MEKP was noted along with an upwardly mobile trend of chloride ion release upon irradiation of samples at 254 nm. A 90-99% decrease in CP concentration (as per high pressure liquid chromatography (HPLC) analysis) was achieved with an additional 15.0 ml of organic oxidant in all cases. Gas chromatography high resolution mass spectroscopy (GC-HRMS) results also indicated the formation of such reaction products as are free from chlorine substitutions. This treatment also leads to total decolorization of the collected samples. PMID:24647192

  7. Crystal structure of ethyl 2-[2-(4-methyl­benzo­yl)-5-p-tolyl-1H-imidazol-1-yl]acetate

    PubMed Central

    Prabha, E. Arockia Jeya Yasmi; Kumar, S. Suresh; Padala, Anil K.; Ahmed, Qazi Naveed; Athimoolam, S.

    2016-01-01

    In the title compound, C22H22N2O3, the plane of the five-membered ring is oriented at dihedral angles of 45.4 (1) and 52.5 (1)° to the phenyl rings. Furthermore, this ring makes an angle of 85.2 (2)° with the plane of the ethyl acetate substituent. The mol­ecular structure is affected by an intra­molecular C—H⋯O hydrogen bond between an H atom from the p-tolyl group and the carbonyl O atom of the acetate. The methyl group of the ethyl acetate residue is disordered over two sites with equal occupancies. The crystal structure features inter­molecular C—H⋯O and C—H⋯N inter­actions. One of the C—H⋯O hydrogen bonds forms a C(5) chain motif extending along the a axis. In addition, C—H⋯N contacts form inversion dimers with R 2 2(12) ring motifs, linking the imidazole ring system to the benzene ring of the p-tolyl substituent. PMID:27006805

  8. Crystal structure of ethyl 2-[2-(4-methyl-benzo-yl)-5-p-tolyl-1H-imidazol-1-yl]acetate.

    PubMed

    Prabha, E Arockia Jeya Yasmi; Kumar, S Suresh; Padala, Anil K; Ahmed, Qazi Naveed; Athimoolam, S

    2016-03-01

    In the title compound, C22H22N2O3, the plane of the five-membered ring is oriented at dihedral angles of 45.4 (1) and 52.5 (1)° to the phenyl rings. Furthermore, this ring makes an angle of 85.2 (2)° with the plane of the ethyl acetate substituent. The mol-ecular structure is affected by an intra-molecular C-H⋯O hydrogen bond between an H atom from the p-tolyl group and the carbonyl O atom of the acetate. The methyl group of the ethyl acetate residue is disordered over two sites with equal occupancies. The crystal structure features inter-molecular C-H⋯O and C-H⋯N inter-actions. One of the C-H⋯O hydrogen bonds forms a C(5) chain motif extending along the a axis. In addition, C-H⋯N contacts form inversion dimers with R 2 (2)(12) ring motifs, linking the imidazole ring system to the benzene ring of the p-tolyl substituent. PMID:27006805

  9. 3-(2-Chloro­ethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

    PubMed Central

    Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.

    2009-01-01

    In the title mol­ecule, C11H11ClN2O, the pyrido[1,2-a]pyrimidine ring system is planar (maximum deviation = 0.0148 Å) and the methyl C and carbonyl O atoms are nearly coplanar to it. The chloro­ethyl side chain is in a synclinal conformation, nearly orthogonal to the pyrimidine ring, with a dihedral angle between the chloro­ethyl side chain and the pyrimidine ring of 88.5 (1)°. Weak inter­molecular C—H⋯N and C—H⋯Cl hydrogen bonds along with π–π inter­actions between the pyrimidine and pyridine rings [centroid–centroid distance is 3.538 (2) Å] form a three-dimensional network. The crystal is a racemic twin with a 0.68 (12):0.32 (12) domain ratio. MOPAC AM1 and density functional theory (DFT) theoretical calculations at the B3-LYP/6–311+G(d,p) level support these observations. PMID:21583662

  10. Fatal ethyl and methyl alcohol-related poisoning in Ankara: A retrospective analysis of 10,720 cases between 2001 and 2011.

    PubMed

    Celik, Safa; Karapirli, Mustafa; Kandemir, Eyup; Ucar, Fatma; Kantarcı, Muhammed Nabi; Gurler, Mukaddes; Akyol, Omer

    2013-04-01

    Methyl and ethyl alcohol poisoning are still responsible for high morbidity and mortality rates. The purpose of this retrospective study was to examine ethyl and methyl alcohol poisoning related deaths in Ankara and surrounding cities between 2001 and 2011 and compare them with previous studied conducted in Turkey and other countries. For this purpose, 10,720 medico-legal autopsy cases performed in Ankara Branch of the Council of Forensic Medicine were reviewed in terms of alcohol poisonings. The deaths due to methanol and ethanol poisoning were 74 (0.69% of all medico-legal autopsies performed) and the distribution among them was 35 (47.3%) for methanol poisoning and 39 (52.7%) for ethanol poisoning. Overwhelming majority of the cases were male (n = 67, 90.5%). The mean age of the victims was 44.9 ± 10.9 years and ranging from 21 to 92 years. The age group of 35-49 years was the mostly affected. Most of the cases were seen in 2004 (n = 12, 16.2%). The levels of postmortem blood alcohol levels were available for all cases and the mean alcohol levels were 322.8 ± 155.5 mg/dL ranging from 74 to 602 mg/dL for methanol and 396.8 ± 87.1 mg/dL and ranging from 136 to 608 mg/dL for ethanol. Early diagnosis is essential for successful treatment in methanol and ethanol poisoning. Besides increased awareness, more sensitive/specific diagnostic tools, and the prompt approach to the poisoned individual should be implemented in the hospitals. PMID:23472793

  11. Allium cepa anaphase-telophase root tip chromosome aberration assay on N-methyl-N-nitrosourea, maleic hydrazide, sodium azide, and ethyl methanesulfonate.

    PubMed

    Rank, J; Nielsen, M H

    1997-04-24

    The Allium anaphase-telophase assay was used to show genotoxicity of N-methyl-N-nitrosourea (MNU), maleic hydrazide (MH), sodium azide (NaN3) and ethyl methanesulfonate (EMS). All agents induced chromosome aberrations at statistically significant levels. The rank of the lowest doses with positive effect was as follows: NaN3 0.3 mg/l < MH 1 mg/l < MNU 41 mg/l < EMS 100 mg/l. The results were compared with results from other plant assays (Arabidopsis, Vicia, Tradescantia) and for MH and MNU the values were found to be within the same range, whereas the results in the Allium test for NaN3 and EMS were in a lower range than that found for the other plant assays. EMS and MMS (methyl methanesulfonate), two chemicals used as positive controls in mutagenicity testing, were compared in the Allium test, and MMS was found to be about ten times more potent in inducing chromosome aberrations than EMS. Recording of micronuclei in interphase cells showed that this endpoint does not give more information of clastogenicity than recording of chromosome aberrations in anaphase-telophase cells. PMID:9150760

  12. Kinetics of the gas-phase reaction between ozone and three unsaturated oxygenated compounds: Ethyl 3,3-dimethyl acrylate, 2-methyl-2-pentenal and 6-methyl-5-hepten-2-one at atmospheric pressure

    NASA Astrophysics Data System (ADS)

    Gaona Colmán, Elizabeth; Blanco, María B.; Barnes, Ian; Teruel, Mariano A.

    2015-05-01

    Rate coefficients for the gas-phase reactions of O3 molecules with three unsaturated oxygenated compounds have been determined using the relative kinetic technique in an environmental chamber with FTIR detection of the reactants at (298 ± 2) K in 760 Torr total pressure of synthetic air. The following rate coefficients (in units of 10-17 cm3 molecule-1 s-1) were determined: ethyl 3,3-dimethyl acrylate (0.82 ± 0.19), 2-methyl-2-pentenal (0.71 ± 0.16) and 6-methyl-5-hepten-2-one (26 ± 7). The different reactivity of the unsaturated oxygenated compounds toward O3 is discussed in terms of their chemical structure. In addition, a correlation between the reactivity of structurally different unsaturated compounds (alkenes and unsaturated oxygenated VOCs, such as ethers, esters, aldehydes, ketones and alcohols) toward O3 molecules and the HOMO (Highest Occupied Molecular Orbital) of the compounds is presented. Using the kinetic parameters determined in this work, residence times of these unsaturated compounds in the atmosphere with respect to reaction with O3 have been calculated. In urban and rural areas the main sink of 6-methyl-5-hepten-2-one is reaction with O3 molecules with a residence time in the order of few minutes.

  13. DIPPR Project 871 For 1995 - Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for Methyl Benzoate, Ethyl Benzoate, (R)-(+)-Limonene, Tert-Amyl Methyl Ether, Trans-Crotonaldehyde, and

    SciTech Connect

    Steele, W.V.

    2002-07-01

    Ideal-gas enthalpies of formation of methyl benzoate, ethyl benzoate, (R)-(+)-limonene, tert-amyl methyl ether, trans-crotonaldehyde, and diethylene glycol are reported. The standard energy of combustion and hence standard enthalpy of formation of each compound in the liquid phase has been measured using an oxygen rotating-bomb calorimeter without rotation. Vapor pressures were measured to a pressure limit of 270 kPa or the lower decomposition point for each of the six compounds using a twin ebulliometric apparatus. Liquid-phase densities along the saturation line were measured for each compound over a range of temperature (ambient to a maximum of 548 K). A differential scanning calorimeter was used to measure two-phase (liquid + vapor) heat capacities for each compound in the temperature region ambient to the critical temperature or lower decomposition point. For methyl benzoate and tert-amyl methyl ether, critical temperatures and critical densities were determined from the DSC results and corresponding critical pressures derived from the fitting procedures. Fitting procedures were used to derive critical temperatures, critical pressures, and critical densities for each of the remaining compounds. The results of the measurements were combined to derive a series of thermophysical properties including critical temperature, critical density, critical pressure, acentric factor, enthalpies of vaporization (restricted to within {+-}50 K of the temperature region of the experimentally determined vapor pressures), and heat capacities along the saturation line. Wagner-type vapor-pressure equations were derived for each compound. All measured and derived values were compared with those obtained in a search of the literature. Recommended critical parameters are listed for each of the compounds studied. Group-additivity parameters, useful in the application of the Benson gas-phase group-contribution correlations, were derived.

  14. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2-Propenoic acid, 2-methyl-, 1,1â²- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. 721.10122 Section 721.10122 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL...

  15. Ethyl cellulose and hydroxypropyl methyl cellulose buoyant microspheres of metoprolol succinate: Influence of pH modifiers

    PubMed Central

    Raut, Neha S; Somvanshi, Sachin; Jumde, Amol B; Khandelwal, Harsha M; Umekar, Milind J; Kotagale, Nandkishor Ramdas

    2013-01-01

    Introduction: Incorporation of pH modifier has been the usual strategy employed to enhance the dissolution of weakly basic drug from floating microspheres. Microspheres prepared using a combination of both ethyl cellulose (EC) and hydroxypropyl methylcellulose (HPMC) which shows highest release were utilize to investigate the effect of fumaric acid (FA), citric acid (CA), ascorbic acid (AA) and tartaric acid (TA) (all 5-20% w/w) incorporation on metoprolol succinate (MS) release. Materials and Methods: EC, HPMC alone or in combination were used to prepare microspheres that floated in simulated gastric fluid and evaluated for a percent yield, drug entrapment, percent buoyancy and drug release. The higher drug release in combination (MS:HPMC:EC, 1:1:2) was selected for the evaluation of influence of pH modifiers on MS release. CA (5-20% w/w), AA (5-20% w/w), FA (5-20% w/w) and TA (5-20% w/w) were added and evaluated for drug release. Present investigation is directed to develop floating drug delivery system of MS by solvent evaporation technique. Results: The microspheres of MS:HPMC:EC (1:1:2) exhibited the highest entrapment (74.36 ± 2.18). The best percentage yield was obtained at MS:HPMC (1:1) (83.96 ± 1.50) and combination of MS:HPMC:EC (1:1:2) (79.23 ± 1.63). Conclusion: MS release from the prepared microspheres was influenced by changing MS-polymer, MS-polymer-polymer ratio and pH modifier. Although significant increment in MS release was observed with CA (20% w/w), TA (20% w/w) and AA (20% w/w), addition of 20% w/w FA demonstrated more pronounced and significant increase in drug entrapment as well as release from MS:HPMC:EC (1:1:2) buoyant microspheres. PMID:24167789

  16. Growth of tantalum nitride film as a Cu diffusion barrier by plasma-enhanced atomic layer deposition from bis((2-(dimethylamino)ethyl)(methyl)amido)methyl(tert-butylimido)tantalum complex

    NASA Astrophysics Data System (ADS)

    Han, Jeong Hwan; Kim, Hyo Yeon; Lee, Sang Chan; Kim, Da Hye; Park, Bo Keun; Park, Jin-Seong; Jeon, Dong Ju; Chung, Taek-Mo; Kim, Chang Gyoun

    2016-01-01

    A new bis((2-(dimethylamino)ethyl)(methyl)amido)methyl(tert-butylimido)tantalum complex was synthesized for plasma-enhanced atomic layer deposition (PEALD) of tantalum nitride (TaN) film. Using the synthesized Ta compound, PEALD of TaN was conducted at growth temperatures of 150-250 °C in combination with NH3 plasma. The TaN PEALD showed a saturated growth rate of 0.062 nm/cycle and a high film density of 9.1-10.3 g/cm3 at 200-250 °C. Auger depth profiling revealed that the deposited TaN film contained low carbon and oxygen impurity levels of approximately 3-4%. N-rich amorphous TaN films were grown at all growth temperatures and showed highly resistive characteristic. The Cu barrier performance of the TaN film was evaluated by annealing of Cu/TaN (0-6 nm)/Si stacks at 400-800 °C, and excellent Cu diffusion barrier properties were observed even with ultrathin 2 nm-thick TaN film.

  17. Reanalysis of the ground and three torsional excited states of trans-ethyl methyl ether by using an IAM-like tunneling matrix formalism

    NASA Astrophysics Data System (ADS)

    Kobayashi, Kaori; Sakai, Yusuke; Tsunekawa, Shozo; Miyamoto, Taihei; Fujitake, Masaharu; Ohashi, Nobukimi

    2016-03-01

    The trans-ethyl methyl ether has two inequivalent methyl internal rotors and shows tunneling splittings of maximum up to five components. However, the barrier of these two internal rotation potentials were relatively high and the five components were not resolved in the ground state microwave spectra. In this study, well-resolved Fourier transform microwave ground state spectrum was measured for the first time to resolve the five components. The ground state microwave spectra were reanalyzed based on these new measurements and the additional millimeter-wave spectra as well as those studied previously by Fuchs et al. Ninety Fourier transform microwave spectral lines were assigned to 107 transitions in the ground state and 3508 conventional microwave absorption lines were assigned up to Ka = 16 of the ground state, including all 707 lines reported by Fuchs et al. In addition, 10 transitions were observed by the double resonance experiment. They were least-squares-analyzed by the use of an internal axis method (IAM)-like tunneling matrix formalism based on an extended permutation-inversion group theoretical idea. Twenty-two molecular parameters composed of rotational constants, centrifugal distortion constants, internal rotation parameters and internal rotation tunneling parameters were determined for the ground state. The microwave spectra in the three torsionally excited states, that is, the ν28 = 1 C-CH3 torsional state, the ν29 = 1 O-CH3 torsional state and the ν30 = 1 skeletal torsional state, were also reanalyzed by using the IAM-like tunneling matrix formalism and somewhat extended line assignments.

  18. Post-Intake of S-Ethyl Cysteine and S-Methyl Cysteine Improved LPS-Induced Acute Lung Injury in Mice.

    PubMed

    Hsia, Te-Chun; Yin, Mei-Chin

    2016-01-01

    The effects of S-ethyl cysteine (SEC) and S-methyl cysteine (SMC) on lipopolysaccharide (LPS)-induced acute lung injury in mice were examined. Eight hours after LPS challenge, SEC or SMC was supplied in drinking water at 0.5% or 1% for 3 days. LPS increased lung myeloperoxidase activity, neutrophil counts and edema. SEC or SMC post-intake attenuated these events. SEC or SMC suppressed LPS-induced lung expression of cyclooxygenase-2, nuclear factor-κB and mitogen-activated protein kinase, and lowered the generation of tumor necrosis factor-alpha, monocyte chemoattractant protein-1 and prostaglandin E₂. LPS enhanced the expression of p47(phox), gp91(phox), Bax and cleaved caspase-3, and increased the production of reactive oxygen species in the lung. SEC or SMC post-intake reversed these alterations. These findings suggest that these agents could protect the lung through their anti-inflammatory, anti-oxidative and anti-apoptotic activities. PMID:27548215

  19. Aluminium triggers genotoxic adaptation to methyl mercuric chloride and ethyl methane sulfonate, but not to maleic hydrazide in plant cells in vivo.

    PubMed

    Patra, J; Baisakhi, B; Mohapatro, M K; Panda, B B

    2000-02-16

    Non-toxic, conditioning doses of aluminium chloride were tested for induction of adaptive response to the genotoxic challenge doses of methyl mercuric chloride (MMCl), maleic hydrazide (MH) and ethyl methane sulfonate (EMS). Embryonic shoot cells of Hordeum vulgare and root meristem cells of Allium cepa were employed as the assay systems. Plant tissues fixed at different recovery hours following the challenge treatments with or without prior Al-conditioning were analyzed for cells with genotoxicity markers that include spindle and/or chromosome aberrations and micronuclei (MNC). The results provided evidence that Al(3+) triggered adaptive response that protected the plant cells from the genotoxicity of MMCl and EMS. Al(3+), however, failed to induce adaptive response against the genotoxicity of MH. A comparison of Al-induced adaptive response with that induced by heavy metals: Cd(2+), Cu(2+), Hg(2+), Ni(2+), Pb(2+), Zn(2+) and oxidative agents: hydrogen peroxide (H(2)O(2)) and paraquat (PQ) pointed to the similarity of Al-adaptive response to that of PQ rather than to other heavy metals or H(2)O(2). Al-induced adaptive response demonstrated in the present study to MMCl and EMS possibly involved antioxidant defense and DNA repair systems, respectively. PMID:10708964

  20. Continuous hydrogenation of ethyl levulinate to γ-valerolactone and 2-methyl tetrahydrofuran over alumina doped Cu/SiO2 catalyst: the potential of commercialization

    PubMed Central

    Zheng, Junlin; Zhu, Junhua; Xu, Xuan; Wang, Wanmin; Li, Jiwen; Zhao, Yan; Tang, Kangjian; Song, Qi; Qi, Xiaolan; Kong, Dejin; Tang, Yi

    2016-01-01

    Hydrogenation of levulinic acid (LA) and its esters to produce γ-valerolactone (GVL) and 2-methyl tetrahydrofuran (2-MTHF) is a key step for the utilization of cellulose derived LA. Aiming to develop a commercially feasible base metal catalyst for the production of GVL from LA, with satisfactory activity, selectivity, and stability, Al2O3 doped Cu/SiO2 and Cu/SiO2 catalysts were fabricated by co-precipitation routes in parallel. The diverse physio-chemical properties of these two catalysts were characterized by XRD, TEM, dissociative N2O chemisorptions, and Py-IR methods. The catalytic properties of these two catalysts were systematically assessed in the continuous hydrogenation of ethyl levulinate (EL) in a fixed-bed reactor. The effect of acidic property of the SiO2 substrate on the catalytic properties was investigated. To justify the potential of its commercialization, significant attention was paid on the initial activity, proper operation window, by-products control, selectivity, and stability of the catalyst. The effect of reaction conditions, such as temperature and pressure, on the performance of the catalyst was also thoroughly studied. The development of alumina doped Cu/SiO2 catalyst strengthened the value-chain from cellulose to industrially important chemicals via LA and GVL. PMID:27377401

  1. Continuous hydrogenation of ethyl levulinate to γ-valerolactone and 2-methyl tetrahydrofuran over alumina doped Cu/SiO2 catalyst: the potential of commercialization

    NASA Astrophysics Data System (ADS)

    Zheng, Junlin; Zhu, Junhua; Xu, Xuan; Wang, Wanmin; Li, Jiwen; Zhao, Yan; Tang, Kangjian; Song, Qi; Qi, Xiaolan; Kong, Dejin; Tang, Yi

    2016-07-01

    Hydrogenation of levulinic acid (LA) and its esters to produce γ-valerolactone (GVL) and 2-methyl tetrahydrofuran (2-MTHF) is a key step for the utilization of cellulose derived LA. Aiming to develop a commercially feasible base metal catalyst for the production of GVL from LA, with satisfactory activity, selectivity, and stability, Al2O3 doped Cu/SiO2 and Cu/SiO2 catalysts were fabricated by co-precipitation routes in parallel. The diverse physio-chemical properties of these two catalysts were characterized by XRD, TEM, dissociative N2O chemisorptions, and Py-IR methods. The catalytic properties of these two catalysts were systematically assessed in the continuous hydrogenation of ethyl levulinate (EL) in a fixed-bed reactor. The effect of acidic property of the SiO2 substrate on the catalytic properties was investigated. To justify the potential of its commercialization, significant attention was paid on the initial activity, proper operation window, by-products control, selectivity, and stability of the catalyst. The effect of reaction conditions, such as temperature and pressure, on the performance of the catalyst was also thoroughly studied. The development of alumina doped Cu/SiO2 catalyst strengthened the value-chain from cellulose to industrially important chemicals via LA and GVL.

  2. Post-Intake of S-Ethyl Cysteine and S-Methyl Cysteine Improved LPS-Induced Acute Lung Injury in Mice

    PubMed Central

    Hsia, Te-chun; Yin, Mei-chin

    2016-01-01

    The effects of S-ethyl cysteine (SEC) and S-methyl cysteine (SMC) on lipopolysaccharide (LPS)-induced acute lung injury in mice were examined. Eight hours after LPS challenge, SEC or SMC was supplied in drinking water at 0.5% or 1% for 3 days. LPS increased lung myeloperoxidase activity, neutrophil counts and edema. SEC or SMC post-intake attenuated these events. SEC or SMC suppressed LPS-induced lung expression of cyclooxygenase-2, nuclear factor-κB and mitogen-activated protein kinase, and lowered the generation of tumor necrosis factor-alpha, monocyte chemoattractant protein-1 and prostaglandin E2. LPS enhanced the expression of p47phox, gp91phox, Bax and cleaved caspase-3, and increased the production of reactive oxygen species in the lung. SEC or SMC post-intake reversed these alterations. These findings suggest that these agents could protect the lung through their anti-inflammatory, anti-oxidative and anti-apoptotic activities. PMID:27548215

  3. Dendrite-Free Aluminum Electrodeposition from AlCl3-1-Ethyl-3-Methyl-Imidazolium Chloride Ionic Liquid Electrolytes

    NASA Astrophysics Data System (ADS)

    Pradhan, Debabrata; Reddy, Ramana G.

    2012-06-01

    A novel, dendrite-free electrorefining of aluminum scrap alloys (A360) was investigated by using a low-temperature AlCl3-1-ethyl-3-methyl-imidazolium chloride (EMIC) ionic liquid electrolyte on copper/aluminum cathodes. The bulk electrodeposition of aluminum was carried out at a fixed voltage of 1.5 V, temperatures 323 K to 383 K (50 °C to 110 °C), stirring rate (0 to 120 rpm), concentration (molar ratio AlCl3:EMIC = 1.25 to 2.0), and electrode surface modification (modified/unmodified). The study investigated the effect of electrode surface modification, cathode materials, temperature, stirring rate, electrolyte concentration, and deposition time on the deposit morphology of aluminum, cathode current density, and their role in production of dendrite-free aluminum deposit, which is essential for decreasing the production cost. The deposits were characterized using scanning electron microscope (SEM), energy-dispersive spectroscopy (EDS), and X-ray diffraction (XRD). It was shown that electrode surface modification, cathode overpotential, and stirring rate play an important role in dendrite-free deposit. Modified electrodes and stirring (60 rpm) eliminate dendritic deposition by reducing cathode overpotential below critical overpotential ( η_{{crt}} ≈ - 0.53V ) for dendrite formation. Pure aluminum (>99 pct) was deposited for all experiments with a current efficiency of 84 to 99 pct and energy consumption of 4.51 to 5.32 kWh/kg Al.

  4. Dopaminergic neurotoxicity of S-ethyl N,N-dipropylthiocarbamate (EPTC), molinate, and S-methyl-N,N-diethylthiocarbamate (MeDETC) in Caenorhabditis elegans

    PubMed Central

    Caito, Samuel W.; Valentine, William M.; Aschner, Michael

    2013-01-01

    Epidemiological studies corroborate a correlation between pesticide use and Parkinson’s disease (PD). Thiocarbamate and dithiocarbamate pesticides are widely used and produce neurotoxicity in the peripheral nervous system. Recent evidence from rodent studies suggests that these compounds also cause dopaminergic (DAergic) dysfunction and altered protein processing, two hallmarks of PD. However, DAergic neurotoxicity has yet to be documented. We assessed DAergic dysfunction in Caenorhabditis elegans (C. elegans) to investigate the ability of thiocarbamate pesticides to induce DAergic neurodegeneration. Acute treatment with either S-ethyl N,N-dipropylthiocarbamate (EPTC), molinate, or a common reactive intermediate of dithiocarbamate and thiocarbamate metabolism, S-methyl-N,N-diethylthiocarbamate (MeDETC), to gradual loss of DAergic cell morphology and structure over the course of 6 days in worms expressing green fluorescent protein (GFP) under a DAergic cell specific promoter. HPLC analysis revealed decreased DA content in the worms immediately following exposure to MeDETC, EPTC, and molinate. Additionally, worms treated with the three test compounds showed a drastic loss of DAergic-dependent behavior over a time course similar to changes in DAergic cell morphology. Alterations in the DAergic system were specific, as loss of cell structure and neurotransmitter content was not observed in cholinergic, glutamatergic, or GABAergic systems. Overall, our data suggest that thiocarbamate pesticides promote neurodegeneration and DAergic cell dysfunction in C. elegans, and may be an environmental risk factor for PD. PMID:23786526

  5. Dopaminergic neurotoxicity of S-ethyl N,N-dipropylthiocarbamate (EPTC), molinate, and S-methyl-N,N-diethylthiocarbamate (MeDETC) in Caenorhabditis elegans.

    PubMed

    Caito, Samuel W; Valentine, William M; Aschner, Michael

    2013-12-01

    Epidemiological studies corroborate a correlation between pesticide use and Parkinson's disease (PD). Thiocarbamate and dithiocarbamate pesticides are widely used and produce neurotoxicity in the peripheral nervous system. Recent evidence from rodent studies suggests that these compounds also cause dopaminergic (DAergic) dysfunction and altered protein processing, two hallmarks of PD. However, DAergic neurotoxicity has yet to be documented. We assessed DAergic dysfunction in Caenorhabditis elegans (C. elegans) to investigate the ability of thiocarbamate pesticides to induce DAergic neurodegeneration. Acute treatment with either S-ethyl N,N-dipropylthiocarbamate (EPTC), molinate, or a common reactive intermediate of dithiocarbamate and thiocarbamate metabolism, S-methyl-N,N-diethylthiocarbamate (MeDETC), to gradual loss of DAergic cell morphology and structure over the course of 6 days in worms expressing green fluorescent protein (GFP) under a DAergic cell specific promoter. HPLC analysis revealed decreased DA content in the worms immediately following exposure to MeDETC, EPTC, and molinate. In addition, worms treated with the three test compounds showed a drastic loss of DAergic-dependent behavior over a time course similar to changes in DAergic cell morphology. Alterations in the DAergic system were specific, as loss of cell structure and neurotransmitter content was not observed in cholinergic, glutamatergic, or GABAergic systems. Overall, our data suggest that thiocarbamate pesticides promote neurodegeneration and DAergic cell dysfunction in C. elegans, and may be an environmental risk factor for PD. PMID:23786526

  6. The Structure of Nickel Chloride in the Ionic Liquid 1-Ethyl-3-methyl Imidazolium Chloride/Aluminum Chloride: X-ray Absorption Spectroscopy

    SciTech Connect

    D Roeper; K Pandya; G Cheek; W OGrady

    2011-12-31

    The structure of anhydrous nickel chloride in the ionic liquid 1-ethyl-3-methyl imidazolium chloride and aluminum chloride has been investigated with extended X-ray absorption fine structure (EXAFS) in both Lewis acid and Lewis base solutions. The EXAFS data of NiCl{sub 2} {center_dot} 6H{sub 2}O crystals were also recorded and analyzed to demonstrate the difference file technique. The difference file technique is used to obtain the structural information for the very closely spaced coordination shells of chloride and oxygen in NiCl{sub 2} {center_dot} 6H{sub 2}O and they are found to agree very closely with the X-ray diffraction data. The difference file technique is then used to analyze the nickel chloride in the ionic liquid solutions. Even though anhydrous NiCl{sub 2} is more soluble in the basic solution than in the acidic solution, the EXAFS data show a single coordination of four chlorides in a tetrahedron around the nickel atom in the basic solution. In a weak acid solution, there are six chlorides in a single octahedral coordination shell around the nickel. However, in a strong acid solution, in addition to the octahedral chloride-coordination shell, there is a second coordination shell of eight aluminum atoms in the form of a simple cube.

  7. XAFS Studies of Ni Ta and Nb Chlorides in the Ionic Liquid 1-Ethyl-3-Methyl Imidazolium Chloride / Aluminum Chloride

    SciTech Connect

    W OGrady; D Roeper; K Pandya; G Cheek

    2011-12-31

    The structures of anhydrous nickel, niobium, and tantalum chlorides have been investigated in situ in acidic and basic ionic liquids (ILs) of 1-methyl-3-ethylimidazolium chloride (EMIC)/AlCl{sub 3} with X-ray absorption spectroscopy (XAS). The coordination of NiCl{sub 2} changes from tetrahedral in basic solution to octahedral in acidic solution. The NiCl{sub 2} is a strong Lewis acid in that it can induce the AlCl{sub 3} to share its chlorides in the highly acidic IL, forming a structure with six near Cl{sup -} ions and eight further distant Al ions which share the chloride ions surrounding the Ni{sup 2+}. When Nb{sub 2}Cl{sub 10}, a dimer, is added to the acidic or basic solution, the dimer breaks apart and forms two species. In the acid solution, two trigonal bipyramids are formed with five equal chloride distances, while in the basic solution, a square pyramid with four chlorides forming a square base and one shorter axial chloride bond. Ta{sub 2}Cl{sub 10} is also a dimer and divides into half in the acidic solution and forms two trigonal bipyramids. In the basic solution, the dimer breaks apart but the species formed is sufficiently acidic that it attracts two additional chloride ions and forms a seven coordinated tantalum species.

  8. Theoretical and kinetic study of the reaction of ethyl methyl ketone with HO2 for T = 600-1600 K. Part II: addition reaction channels.

    PubMed

    Zhou, Chong-Wen; Mendes, Jorge; Curran, Henry J

    2013-06-01

    The temperature and pressure dependence of the addition reaction of ethyl methyl ketone (EMK) with HO2 radical has been calculated using the master equation method employing conventional transition state theory estimates for the microcanonical rate coefficients in the temperature range of 600-1600 K. Geometries, frequencies, and hindrance potentials were obtained at the B3LYP/6-311G(d,p) level of theory. A modified G3(MP2,CC) method has been used to calculate accurate electronic energies for all of the species involved in the reactions. The rigid-rotor harmonic oscillator approximation has been used for all of the vibrations except for the torsional degrees of freedom which are being treated as 1D hindered rotors. Asymmetric Eckart barriers were used to model tunneling effect in a one-dimensional reaction coordinate through saddle points. Our calculated results show that the four reaction channels forming 1-buten-2-ol + HO2 radical (R5), 2-buten-2-ol + HO2 radical (R10), acetic acid + ethylene + OH radical (R13), and 2-methyl-2-oxetanol + OH radical (R15) are the dominant channels. When the temperature is below 1000 K, the reaction R15 forming the cyclic ether, 2-methyl-2-oxetanol, is dominant while the reaction R13 forming acetic acid + ethylene + OH radical becomes increasingly dominant at temperatures above 1000 K. The other two channels forming 1-buten-2-ol, 2-buten-2-ol, and HO2 radical are not dominant but are still important product channels over the whole temperature range investigated here. No pressure dependence has been found for the reaction channels forming 2-methyl-2-oxetanol + OH radical and acetic acid + ethylene + OH radical. A slightly negative pressure dependence has been found for the reaction channels producing the two butenols. Rate constants for the four important reaction channels at 1 atm (in cm(3) mol(-1) s(-1)) are k(R5) = 2.67 × 10(15) × T(-1.32)exp(-16637/T), k(R10) = 1.62 × 10(8) × T(0.57)exp(-13142/T), k(R13) = 2.29 × 10(17) × T

  9. Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture.

    PubMed

    Spickermann, C; Thar, J; Lehmann, S B C; Zahn, S; Hunger, J; Buchner, R; Hunt, P A; Welton, T; Kirchner, B

    2008-09-14

    In this study we present the results of a first principles molecular dynamics simulation of a single 1-ethyl-3-methyl-imidazolium chloride [C(2)C(1)im][Cl] ion pair dissolved in 60 water molecules. We observe a preference of the in plane chloride coordination with respect to the cation ring plane as compared to the energetic slightly more demanding on top coordination. Evaluation of the different radial distribution functions demonstrates that the structure of the hydration shell around the ion pair differs significantly from bulk water and that no true ion pair dissociation in terms of completely autonomous solvation shells takes place on the timescale of the simulation. In addition, dipole moment distributions of the solvent in distinct solvation shells around different functional parts of the [C(2)C(1)im][Cl] ion pair are calculated from maximally localized Wannier functions. The analysis of these distributions gives evidence for a depolarization of water molecules close to the hydrophobic parts of the cation as well as close to the anion. Examination of the angular distribution of different OH(H(2)O)-X angles in turn shows a linear coordination of chloride accompanied by a tangential orientation of water molecules around the hydrophobic groups, being a typical feature of hydrophobic hydration. Based on these orientational aspects, a structural model for the obvious preference of ion pair association is developed, which justifies the associating behavior of solvated [C(2)C(1)im][Cl] ions in terms of an energetically favorable interface between the solvation shells of the anion and the hydrophobic parts of the cation. PMID:19044922

  10. Rat Pig-a mutation assay responds to the genotoxic carcinogen ethyl carbamate but not the non-genotoxic carcinogen methyl carbamate

    PubMed Central

    Bemis, Jeffrey C.; Labash, Carson; Avlasevich, Svetlana L.; Carlson, Kristine; Berg, Ariel; Torous, Dorothea K.; Barragato, Matthew; MacGregor, James T.; Dertinger, Stephen D.

    2015-01-01

    Determination of the mode of action of carcinogenic agents is an important factor in risk assessment and regulatory practice. To assess the ability of the erythrocyte-based Pig-a mutation assay to discriminate between genotoxic and non-genotoxic modes of action, the mutagenic response of Sprague Dawley rats exposed to methyl carbamate (MC) or ethyl carbamate (EC) was investigated. EC, a potent carcinogen, is believed to induce DNA damage through the formation of a DNA-reactive epoxide group, whereas the closely structurally related compound, MC, cannot form this epoxide and its weaker carcinogenic activity is thought to be secondary to inflammation and promotion of cell proliferation. The frequency of Pig-a mutant phenotype cells was monitored before, during, and after 28 consecutive days of oral gavage exposure to either MC (doses ranging from 125 to 500mg/kg/day) or EC (250mg/kg/day). Significant increases in the frequency of mutant reticulocytes were observed from Days 15 through 43, with a peak mean frequency of 19.9×10−6 on Day 29 (i.e. 24.9-fold increase relative to mean vehicle control across all four sampling times). As expected, mutant erythrocyte responses lagged behind mutant reticulocyte responses, with a maximal mean frequency of 8.2×10−6 on Day 43 (i.e. 16.4-fold increase). No mutagenic effects were observed with MC. A second indicator of in vivo genotoxicity, peripheral blood micronucleated reticulocytes, was also studied. This endpoint was responsive to EC (3.3-fold mean increase), but not to MC. These results support the hypothesis that genotoxicity contributes to the carcinogenicity of EC but not of MC, and illustrates the value of the Pig-a assay for discriminating between genotoxic and non-genotoxic modes of action. PMID:25833916

  11. Anxiolytic- and antidepressant-like effects of the methadone metabolite 2-ethyl-5-methyl-3,3-diphenyl-1-pyrroline (EMDP).

    PubMed

    Forcelli, Patrick A; Turner, Jill R; Lee, Bridgin G; Olson, Thao T; Xie, Teresa; Xiao, Yingxian; Blendy, Julie A; Kellar, Kenneth J

    2016-02-01

    The enhancement of GABAergic and monoaminergic neurotransmission has been the mainstay of pharmacotherapy and the focus of drug-discovery for anxiety and depressive disorders for several decades. However, the significant limitations of drugs used for these disorders underscores the need for novel therapeutic targets. Neuronal nicotinic acetylcholine receptors (nAChRs) may represent one such target. For example, mecamylamine, a non-competitive antagonist of nAChRs, displays positive effects in preclinical tests for anxiolytic and antidepressant activity in rodents. In addition, nicotine elicits similar effects in rodent models, possibly by receptor desensitization. Previous studies (Xiao et al., 2001) have identified two metabolites of methadone, EMDP (2-ethyl-5-methyl-3,3-diphenyl-1-pyrroline) and EDDP (2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine), which are considered to be inactive at opiate receptors, as relatively potent noncompetitive channel blockers of rat α3β4 nAChRs. Here, we show that these compounds are likewise highly effective blockers of human α3β4 and α4β2 nAChRs. Moreover, we show that they display relatively low affinity for opiate binding sites labeled by [(3)H]-naloxone. We then evaluated these compounds in rats and mice in preclinical behavioral models predictive of potential anxiolytic and antidepressant efficacy. We found that EMDP, but not EDDP, displayed robust effects predictive of anxiolytic and antidepressant efficacy without significant effects on locomotor activity. Moreover, EMDP at behaviorally active doses, unlike mecamylamine, did not produce eyelid ptosis, suggesting it may produce fewer autonomic side effects than mecamylamine. Thus, the methadone metabolite EMDP may represent a novel therapeutic avenue for the treatment of some affective disorders. PMID:26365569

  12. Comparative study of the hydrolytic metabolism of methyl-, ethyl-, propyl-, butyl-, heptyl- and dodecylparaben by microsomes of various rat and human tissues.

    PubMed

    Ozaki, Hitomi; Sugihara, Kazumi; Watanabe, Yoko; Fujino, Chieri; Uramaru, Naoto; Sone, Tomomichi; Ohta, Shigeru; Kitamura, Shigeyuki

    2013-12-01

    Hydrolytic metabolism of methyl-, ethyl-, propyl-, butyl-, heptyl- and dodecylparaben by various tissue microsomes and plasma of rats, as well as human liver and small-intestinal microsomes, was investigated and the structure-metabolic activity relationship was examined. Rat liver microsomes showed the highest activity toward parabens, followed by small-intestinal and lung microsomes. Butylparaben was most effectively hydrolyzed by the liver microsomes, which showed relatively low hydrolytic activity towards parabens with shorter and longer alkyl side chains. In contrast, small-intestinal microsomes exhibited relatively higher activity toward longer-side-chain parabens, and showed the highest activity towards heptylparaben. Rat lung and skin microsomes showed liver-type substrate specificity. Kidney and pancreas microsomes and plasma of rats showed small-intestinal-type substrate specificity. Liver and small-intestinal microsomal hydrolase activity was completely inhibited by bis(4-nitrophenyl)phosphate, and could be extracted with Triton X-100. Ces1e and Ces1d isoforms were identified as carboxylesterase isozymes catalyzing paraben hydrolysis by anion exchange column chromatography of Triton X-100 extract from liver microsomes. Ces1e and Ces1d expressed in COS cells exhibited significant hydrolase activities with the same substrate specificity pattern as that of liver microsomes. Small-intestinal carboxylesterase isozymes Ces2a and Ces2c expressed in COS cells showed the same substrate specificity as small-intestinal microsomes, being more active toward longer-alkyl-side-chain parabens. Human liver microsomes showed the highest hydrolytic activity toward methylparaben, while human small-intestinal microsomes showed a broadly similar substrate specificity to rat small-intestinal microsomes. Human CES1 and CES2 isozymes showed the same substrate specificity patterns as human liver and small-intestinal microsomes, respectively. PMID:23742084

  13. Ontogenic profile of seizures evoked by the beta-carboline DMCM (methyl-6,7-dimethoxy-4-ethyl-β-carboline-3-carboxylate) in rats

    PubMed Central

    Kulick, Catherine; Gutherz, Samuel; Kondratyev, Alexei; Forcelli, Patrick A.

    2014-01-01

    The beta-carboline, methyl-6,7-dimethoxy-4-ethyl-β-carboline-3-carboxylate (DMCM), is a potent chemoconvulsant. While it has been utilized in adult rodents, it has not been previously examined for effects across postnatal development. DMCM is a negative allosteric modulator of benzodiazepine-sensitive GABAA receptors, receptor subtypes that are particularly enriched in limbic brain regions. This raises the possibility that DMCM may be particularly effective at evoking forebrain seizures, which is a challenge in neonatal animals due to the relative immaturity of the forebrain seizure network. The ability to selectively evoke forebrain seizures is desirable when screening for drugs to use in temporal lobe epilepsy, which is characterized by seizures within the forebrain (limbic) network. To determine the profile of DMCM action across development, we examined the dose-dependent ability of DMCM to induce seizures in rats at P7, P10, P13, P14, P21 and in adulthood. We found that the highest sensitivity to DMCM occurred in P10, P13, and P14 rats. The lowest sensitivity occurred in P21 rats. Neonatal (P7) and adult (P60+) rats displayed moderate sensitivity. With moderate (0.2–0.4mg/kg) doses of DMCM, we were able to reliably evoke limbic motor seizures without tonic-clonic components in animals as young as P7. These data support the utility of DMCM in assessing seizure threshold during development and raise the possibility for future exploration of DMCM as an agent to screen anticonvulsant drugs during the postnatal period. PMID:24967532

  14. The effects of simultaneous exposure to methyl ethyl ketone and toluene on urinary biomarkers of occupational N,N-dimethylformamide exposure.

    PubMed

    Chang, Ho-Yuan; Yun, Yuan-Der; Yu, Yi-Chun; Shih, Tung-Sheng; Lin, Ming-Song; Kuo, Hsien-Wen; Chen, Kuo-Ming

    2005-03-15

    General regulations and risk assessment regarding toxicants are single-compound oriented even though humans are exposed to multi-chemicals in the general environment. This study investigated the effects of different levels of N,N-dimethylformamide (DMF) and co-exposure levels of methyl ethyl ketone (MEK) and toluene (TOL) on two biomarkers of DMF exposure: non-metabolized urinary (U-)DMF and the DMF metabolite urinary N-methylformamide (NMF). Thirty-five workers were selected from a two-stage field investigation strategy and were classified into four groups based on DMF exposure and co-exposure levels. Breathing-zone air concentrations of DMF, MEK, and TOL as well as dermal DMF exposure were determined. Post-shift U-DMF and U-NMF levels were determined for each individual. U-DMF concentrations were significantly higher in high-DMF groups than in low-DMF groups, but U-NMF concentrations were significantly (P<0.05) lower in the high-DMF-high-co-exposure group than in the high-DMF-low-co-exposure group; there were no significant differences between two low-DMF groups. The ratio of U-NMF to U-DMF showed the biotransformation from DMF to NMF was significantly suppressed at high co-exposure (P<0.001) for high-DMF exposure groups, possibly because of competitive inhibition of CYP2E1, the responsible enzyme involved. Due to the ubiquity of MEK/TOL in DMF-exposed occupational settings, the biological exposure index for occupational DMF exposure should be re-evaluated at high co-exposure levels. PMID:15649622

  15. Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture

    NASA Astrophysics Data System (ADS)

    Spickermann, C.; Thar, J.; Lehmann, S. B. C.; Zahn, S.; Hunger, J.; Buchner, R.; Hunt, P. A.; Welton, T.; Kirchner, B.

    2008-09-01

    In this study we present the results of a first principles molecular dynamics simulation of a single 1-ethyl-3-methyl-imidazolium chloride [C2C1im][Cl] ion pair dissolved in 60 water molecules. We observe a preference of the in plane chloride coordination with respect to the cation ring plane as compared to the energetic slightly more demanding on top coordination. Evaluation of the different radial distribution functions demonstrates that the structure of the hydration shell around the ion pair differs significantly from bulk water and that no true ion pair dissociation in terms of completely autonomous solvation shells takes place on the timescale of the simulation. In addition, dipole moment distributions of the solvent in distinct solvation shells around different functional parts of the [C2C1im][Cl] ion pair are calculated from maximally localized Wannier functions. The analysis of these distributions gives evidence for a depolarization of water molecules close to the hydrophobic parts of the cation as well as close to the anion. Examination of the angular distribution of different OH(H2O )-X angles in turn shows a linear coordination of chloride accompanied by a tangential orientation of water molecules around the hydrophobic groups, being a typical feature of hydrophobic hydration. Based on these orientational aspects, a structural model for the obvious preference of ion pair association is developed, which justifies the associating behavior of solvated [C2C1im][Cl] ions in terms of an energetically favorable interface between the solvation shells of the anion and the hydrophobic parts of the cation.

  16. FTIR gas-phase kinetic study on the reactions of OH radicals and Cl atoms with unsaturated esters: Methyl-3,3-dimethyl acrylate, (E)-ethyl tiglate and methyl-3-butenoate

    NASA Astrophysics Data System (ADS)

    Colomer, Juan P.; Blanco, María B.; Peñéñory, Alicia B.; Barnes, Ian; Wiesen, Peter; Teruel, Mariano A.

    2013-11-01

    The relative-rate technique has been used to obtain rates coefficients for the reactions of the unsaturated esters methyl-3,3-dimethyl acrylate, (E)-ethyl tiglate and methyl-3-butenoate with OH radicals and chlorine atoms at (298 ± 2) K in synthetic air at a total pressure of (760 ± 10) Torr. The experiments were performed in an environmental chamber using in situ FTIR detection to monitor the decay of the esters relative to different reference compounds. The following room temperature rate coefficients (in units of cm3 molecule-1 s-1) were obtained: k1(OH + (CH3)2Cdbnd CHC(O)OCH3) = (4.46 ± 1.05) × 10-11, k2(Cl + (CH3)2Cdbnd CHC(O)OCH3) = (2.78 ± 0.46) × 10-10, k3(OH + CH3CHdbnd C(CH3)C(O)OCH2CH3) = (8.32 ± 1.93) × 10-11, k4(Cl + CH3CHdbnd C(CH3)C(O)OCH2CH3) = (2.53 ± 0.35) × 10-10, k5(OH + CH2dbnd CHCH2C(O)OCH3) = (3.16 ± 0.57) × 10-11, k4(Cl + CH2dbnd CHCH2C(O)OCH3) = (2.10 ± 0.35) × 10-10. With the exception of the reaction of Cl with methyl-3,3-dimethyl acrylate (k2), for which one determination exists in the literature, this study is the first kinetic study for these reactions under atmospheric pressure. Reactivity trends are discussed in terms of the effect of the alkyl and ester groups attached to the double bond on the overall rate coefficients towards OH radicals. The atmospheric implications of the reactions were assessed by the estimation of the tropospheric lifetimes of the title reactions.

  17. Crystal structure of ethyl 5-[3-(di-methyl-amino)-acrylo-yl]-2-{[(di-methyl-amino)-methyl-idene]-amino}-4-methylthio-phene-3-carb-oxy-late.

    PubMed

    Krishnamurthy, M S; Prasad, N L; Nagarajaiah, H; Begum, Noor Shahina

    2015-12-01

    In the title compound, C16H23N3O3S, the dihedral angles between the thio-phene ring and the almost planar di-methyl-amino-methyl-ene-amino (r.m.s. deviation = 0.005 Å) and di-methyl-amino-acryloyl (r.m.s. deviation = 0.033 Å) substituents are 6.99 (8) and 6.69 (7)°, respectively. The ester CO2 group subtends a dihedral angle of 44.92 (18)° with the thio-phene ring. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R (2) 2(14) loops. In addition, a weak C-H⋯π inter-action is observed. PMID:26870521

  18. Icosapent Ethyl

    MedlinePlus

    ... weight loss, exercise) to reduce the amount of triglycerides (a fat-like substance) in your blood. Icosapent ... ethyl may work by decreasing the amount of triglycerides and other fats made in the liver.

  19. Acetone formation in the Vibrio family: a new pathway for bacterial leucine catabolism.

    PubMed

    Nemecek-Marshall, M; Wojciechowski, C; Wagner, W P; Fall, R

    1999-12-01

    There is current interest in biological sources of acetone, a volatile organic compound that impacts atmospheric chemistry. Here, we determined that leucine-dependent acetone formation is widespread in the Vibrionaceae. Sixteen Vibrio isolates, two Listonella species, and two Photobacterium angustum isolates produced acetone in the presence of L-leucine. Shewanella isolates produced much less acetone. Growth of Vibrio splendidus and P. angustum in a fermentor with controlled aeration revealed that acetone was produced after a lag in late logarithmic or stationary phase of growth, depending on the medium, and was not derived from acetoacetate by nonenzymatic decarboxylation in the medium. L-Leucine, but not D-leucine, was converted to acetone with a stoichiometry of approximately 0.61 mol of acetone per mol of L-leucine. Testing various potential leucine catabolites as precursors of acetone showed that only alpha-ketoisocaproate was efficiently converted by whole cells to acetone. Acetone production was blocked by a nitrogen atmosphere but not by electron transport inhibitors, suggesting that an oxygen-dependent reaction is required for leucine catabolism. Metabolic labeling with deuterated (isopropyl-d(7))-L-leucine revealed that the isopropyl carbons give rise to acetone with full retention of deuterium in each methyl group. These results suggest the operation of a new catabolic pathway for leucine in vibrios that is distinct from the 3-hydroxy-3-methylglutaryl-coenzyme A pathway seen in pseudomonads. PMID:10601206

  20. KEY COMPARISON: Final report on international key comparison CCQM-K65: Gas standards containing methyl and ethyl mercaptans (at the level of 20-30 µmol/mol) in methane

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Kustikov, Y. A.; Vishnyakov, I. M.; Pavlov, M. V.; Efremova, O. V.; Woo, Jin-Chun; Kim, Yong-Doo; Wessel, Rob M.; Ziel, Paul R.; Milton, Martin J. T.; Vargha, G.; Brown, A.; Uprichard, Ian

    2010-01-01

    The key comparison CCQM-K65 was intended to compare the capabilities for the preparation and value assignment of gas standards for methyl and ethyl mercaptans in methane, maintained at the participating national metrological institutes: VNIIM (Russia), KRISS (Korea), VSL (Netherlands) and NPL (United Kingdom). The range of the nominal amount of substance fractions of the comparison gas mixtures was 20 µmol/mol to 30 µmol/mol, which is close to regulatory level (in several countries including Russia) for mercaptans in odorated natural gas. This comparison was proposed at the 12th GAWG meeting in October 2004 and was conducted in 2008. Conclusions are as follows: The results of all laboratories are consistent with the reference values. The observed differences between the reference and reported values are within +/-0.9% for methyl mercaptan and +/-0.75% for ethyl mercaptan relative to the gravimetric values, and do not exceed the appropriate assigned expanded uncertainties. The prepared mixtures were found to be stable during about a year within the uncertainty of the measurements. The gravimetric values were successfully validated with a dynamic method. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (MRA).

  1. Identification of 2,5-dimethyl-4-hydroxy-3(2H)-furanone (DMHF) and 4-hydroxy-2(or 5)-ethyl-5(or 2)-methyl-3(2H)-furanone (HEMF) with DNA breaking activity in soy sauce.

    PubMed

    Li, X; Hiramoto, K; Yoshida, M; Kato, T; Kikugawa, K

    1998-04-01

    Components with DNA breaking activity in soy sauce were investigated. It was found that there were water soluble high molecular weight DNA breaking components in soy sauce. Two DNA breaking components in the ethyl acetate extract of soy sauce were identified as fragrant components, 2,5-dimethyl-4-hydroxy-3(2H)-furanone (DMHF) and 4-hydroxy-2(or 5)-ethyl-5(or 2)-methyl-3(2H)-furanone (HEMF), in addition to the previously characterized DNA breaking fragrant component 4-hydroxy-5-methyl-3(2H)-furanone (HMF) (Hiramoto et al., 1996b). Characterization of DNA breaking activity of HEMF was performed, and the mechanisms for the breaking were considered. HEMF cleaved the single strands of supercoiled pBR 322 DNA at pH 7.4 dose dependently and time dependently. DNA breaking was inhibited by superoxide dismutase, catalase, hydroxyl radical scavengers, spin trapping agents and metal chelators, and enhanced by Fe(III) ion. Electron spin resonance-spin trapping technique revealed the generation of hydroxyl radical. Hence, active oxygen species derived from interaction of HEMF with metal ions and oxygen participated in the cleavage. HEMF exhibited mutagenicity to Salmonella typhimurium TA100 without metabolic activation and induced micronucleated mouse peripheral reticulocytes. PMID:9651047

  2. Ethyl carbamate

    Integrated Risk Information System (IRIS)

    Ethyl carbamate ; CASRN 51 - 79 - 6 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic Ef

  3. Ethyl chloride

    Integrated Risk Information System (IRIS)

    Ethyl chloride ; CASRN 75 - 00 - 3 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic Eff

  4. Ethyl ether

    Integrated Risk Information System (IRIS)

    Ethyl ether ; CASRN 60 - 29 - 7 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic Effect

  5. Ethyl acetate

    Integrated Risk Information System (IRIS)

    Ethyl acetate ; CASRN 141 - 78 - 6 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic Eff

  6. Vanillin as a modulator agent in SMART test: inhibition in the steps that precede N-methyl-N-nitrosourea-, N-ethyl-N-nitrosourea-, ethylmethanesulphonate- and bleomycin-genotoxicity.

    PubMed

    Sinigaglia, Marialva; Lehmann, Maurício; Baumgardt, Paula; do Amaral, Viviane Souza; Dihl, Rafael Rodrigues; Reguly, Maria Luíza; de Andrade, Heloísa Helena Rodrigues

    2006-09-01

    Vanillin (VA), the world's major flavoring compound used in food industry and confectionery products - that has antimutagenic and anticarcinogenic activity against a variety of mutagenic/carcinogenic agents - was tested for the interval between the formation of premutational lesion and it is finalization as a DNA lesion. The overall findings using co-treatment protocols in SMART test suggest that VA can lead to a significant protection against the general genotoxicity of ethylmethanesulphonate (EMS), N-ethyl-N-nitrosourea (ENU), N-methyl-N-nitrosourea (MNU) and bleomycin sulphate (BLEO). Considering MNU, ENU and EMS the desmutagenic activity observed could result from VA-stimulation of detoxification, via induction of glutathione S-transferase. However, the protector effect related to BLEO could be attributed to its powerful scavenger ability, which has the potential to prevent oxidative damage induced by BLEO. PMID:16777474

  7. New spectrofluorimetric methods for determination of melatonin in the presence of N-{2-[1-({3-[2-(acetylamino)ethyl]-5-methoxy-1H-indol-2-yl}methyl)-5-methoxy-1H-indol-3-yl]- ethyl}acetamide: a contaminant in commercial melatonin preparations

    PubMed Central

    2012-01-01

    Background Melatonin (MLT) has many health implications, therefore it is of valuable importance to develop specific analytical methods for determination of MLT in the presence of its main contaminant, N-{2-[1-({3-[2-(acetylamino)ethyl]-5-methoxy-1H-indol-2-yl}methyl)-5-methoxy-1H-indol-3-yl]ethyl}acetamide (10). For development of these analytical methods, compound 10 had to be prepared in an adequate amount. Results Compound 10 was synthesized in six steps starting from 5-methoxyindole-2-carboxylic acid (1). Analytical performance of the proposed spectrofluorimetric methods was statistically validated with respect to linearity, accuracy, precision and specificity. The proposed methods were successfully applied for the assay of MLT in laboratory prepared mixtures containing up to 60 % of compound 10 and in commercial MLT tablets with recoveries not less than 99.00 %. No interference was observed from common pharmaceutical additives and the results were favorably compared with those obtained by a reference method. Conclusions This work describes simple, sensitive, and reliable second derivative spectrofluorimetric method in addition to two multivariate calibration methods, principal component regression (PCR) and partial least square (PLS), for the determination of MLT in the presence of compound 10. PMID:22551394

  8. Discovery of 3-Chloro-N-{(S)-[3-(1-ethyl-1H-pyrazol-4-yl)phenyl][(2S)-piperidine-2-yl]methyl}-4-(trifluoromethyl)pyridine-2-carboxamide as a Potent Glycine Transporter 1 Inhibitor.

    PubMed

    Yamamoto, Shuji; Shibata, Tsuyoshi; Abe, Kumi; Oda, Koji; Aoki, Takeshi; Kawakita, Yasunori; Kawamoto, Hiroshi

    2016-01-01

    A novel glycine transporter 1 (GlyT1) inhibitor was designed by the superposition of different chemotypes to enhance its inhibitory activity. Starting from 2-chloro-N-{(S)-phenyl[(2S)-piperidin-2-yl]methyl}-3-(trifluoromethyl)benzamide (2, SSR504734), the introduction of heteroaromatic rings enabled an increase in the GlyT1 inhibitory activity. Subsequent optimization led to the identification of 3-chloro-N-{(S)-[3-(1-ethyl-1H-pyrazol-4-yl)phenyl][(2S)-piperidine-2-yl]methyl}-4-(trifluoromethyl)pyridine-2-carboxamide (7w), which showed a powerful GlyT1 inhibitory activity (IC50=1.8 nM), good plasma exposure and a plasma to brain penetration in rats that was sufficient to evaluate the compound's pharmacological properties. Compound 7w showed significant effects in several rodent models for schizophrenia without causing any undesirable central nervous system side effects. PMID:27581637

  9. 21 CFR 173.210 - Acetone.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 3 2010-04-01 2009-04-01 true Acetone. 173.210 Section 173.210 Food and Drugs..., Lubricants, Release Agents and Related Substances § 173.210 Acetone. A tolerance of 30 parts per million is established for acetone in spice oleoresins when present therein as a residue from the extraction of spice....

  10. 21 CFR 173.210 - Acetone.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 21 Food and Drugs 3 2011-04-01 2011-04-01 false Acetone. 173.210 Section 173.210 Food and Drugs..., Lubricants, Release Agents and Related Substances § 173.210 Acetone. A tolerance of 30 parts per million is established for acetone in spice oleoresins when present therein as a residue from the extraction of spice....

  11. Induction of cytotoxicity, apoptosis and cell cycle arrest by 1-t-butyl carbamoyl, 7-methyl-indole-3-ethyl isothiocyanate (NB7M) in nervous system cancer cells

    PubMed Central

    Brard, Laurent; Singh, Rakesh K; Kim, Kyu Kwang; Lange, Thilo S; Sholler, Giselle L Saulier

    2008-01-01

    Our group has recently developed 1-tbutyl carbamoyl, 7-methyl-indole-3-ethyl isothiocyanate (NB7M), a novel indole ethyl isothiocyanate analog. We now describe its selective cytotoxicity in both central nervous system (CNS) and neuroblastoma (NB) cancer cells. In an effort to understand its mechanism of action we examined the effects of NB7M on apoptosis, cell cycle arrest, and pro-survival/mitogen-activated protein kinase (MAPK) signaling in neuroblastoma cells. NB7M proved highly cytotoxic to NB cell lines (SMS-KCNR, SK-N- SH, SH-SY5Y, IMR-32) with IC50 values ranging from 1.0–2.0 μM, whereas lung fibroblasts were less affected (IC50≥10 μM). In the NCI 60 cell screen 1-dose assay, NB7M (10 μM) reduced the growth (−89 to −27 % growth) of CNS cancer cell lines SF-268, SF-295, SNB-75 (glioblastoma), SF-539 (gliosarcoma), and U251 (astroglioma) while SNB-19 glioblastoma cells were relatively resistant (19% growth). Hoechst staining of SMS-KCNR cells treated with NB7M (3 μM) for 24 hrs exhibited significant chromatin condensation and DNA fragmentation, whereas Annexin-v/7AADstaining revealed that the majority of cells accumulated in the early-apoptotic and late-apoptotic/necrotic stages. NB7M treatment of SMS-KCNR and SH-SY5Y cells also led to the cleavage of procaspases-3, and PARP-1 while causing activation of pro-apoptotic MAPKs and down-regulation of pro-survival factors AKT and PI-3K. Furthermore, NB7M treatment caused S-phase arrest in SMSKCNR and G1-phase arrest in SH-SY5Y cells. NB7M is active against CNS cancers and NB. PMID:19920894

  12. Fabrication and characterization of superparamagnetic and thermoresponsive hydrogels based on oleic-acid-coated Fe 3O 4 nanoparticles, hexa(ethylene glycol) methyl ether methacrylate and 2-(acetoacetoxy)ethyl methacrylate

    NASA Astrophysics Data System (ADS)

    Papaphilippou, Petri C.; Pourgouris, Antonis; Marinica, Oana; Taculescu, Alina; Athanasopoulos, George I.; Vekas, Ladislau; Krasia-Christoforou, Theodora

    2011-03-01

    Stimuli-responsive hydrogel nanocomposites comprised of swollen polymer networks, in which magnetic nanoparticles are embedded, are a relatively new class of "smart" soft materials presenting a significant impact on various technological and biomedical applications. A novel approach for the fabrication of hydrogel nanocomposites exhibiting temperature- and magneto-responsive behavior involves the random copolymerization of hexa(ethylene glycol) methyl ether methacrylate (HEGMA, hydrophilic, thermoresponsive) and 2-(acetoacetoxy)ethyl methacrylate (AEMA, hydrophobic, metal-chelating) in the presence of preformed oleic-acid-coated magnetite nanoparticles (OA·Fe 3O 4). In total, two series of hydrogel nanocomposites have been prepared in two different solvent systems: ethyl acetate (series A) and tetrahydrofuran (series B). The degrees of swelling (DSs) of all conetworks were determined in organic and in aqueous media. The nanocrystalline phase adopted by the embedded magnetic nanoparticles was investigated by X-ray diffraction (XRD) spectroscopy. The obtained diffraction patterns indicated the presence of magnetite (Fe 3O 4). Deswelling kinetic studies that were carried out at ˜60 °C in water demonstrated the thermoresponsive properties of the hydrogel nanocomposites, attributed to the presence of the hexaethylene glycol side chains within the conetworks. Moreover, thermal gravimetric analysis (TGA) measurements showed that these materials exhibited superior thermal stability compared to the pristine hydrogels. Further to the characterization of compositional and thermal properties, the assessment of magnetic characteristics by vibrational sample magnetometry (VSM) disclosed superparamagnetic behavior. The tunable superparamagnetic behavior exhibited by these materials depending on the amount of magnetic nanoparticles incorporated within the networks combined with their thermoresponsive properties may allow for their future exploitation in the biomedical field.

  13. Thermal Decomposition of Ethyl Formate behind the Reflected Shock Waves in the Temperature Range of 909-1258K

    NASA Astrophysics Data System (ADS)

    Balaganesh, M.; Sudhakar, G.; Rajakumar, B.

    Ethyl formate is the simplest model of ethyl esters which are considered as biodiesel. Systematic tests on properties and reactivity of biodiesel have been reported[1, 2]. Methyl and ethyl ester mix can offer improved physical properties. Generally, ethyl esters are slightly more reactive than the methyl esters[3]. Also ethyl formate is an interstellar molecule. It was first detected in interstellar space by Belloche et al.[4]. So studies of this molecule are required to understand the fuel properties and interstellar chemistry.

  14. Crystal structures of ethyl 6-(4-methyl­phen­yl)-4-oxo-4H-chromene-2-carboxyl­ate and ethyl 6-(4-fluoro­phen­yl)-4-oxo-4H-chromene-2-carboxyl­ate

    PubMed Central

    Gomes, Ligia R.; Low, John Nicolson; Fernandes, Carlos; Gaspar, Alexandra; Borges, Fernanda

    2016-01-01

    The crystal structures of two chromone derivatives, viz. ethyl 6-(4-methyl­phen­yl)-4-oxo-4H-chromene-2-carboxyl­ate, C19H16O4, (1), and ethyl 6-(4-fluoro­phen­yl)-4-oxo-4H-chromene-2-carboxyl­ate C18H13FO4, (2), have been determined: (1) crystallizes with two mol­ecules in the asymmetric unit. A comparison of the dihedral angles beween the mean planes of the central chromone core with those of the substituents, an ethyl ester moiety at the 2-position and a para-substituted phenyl ring at the 6-position shows that each mol­ecule differs significantly from the others, even the two independent mol­ecules (a and b) of (1). In all three mol­ecules, the carbonyl groups of the chromone and the carboxyl­ate are trans-related. The supra­molecular structure of (1) involves only weak C—H⋯π inter­actions between H atoms of the substituent phenyl group and the phenyl group, which link mol­ecules into a chain of alternating mol­ecules a and b, and weak π–π stacking inter­actions between the chromone units. The packing in (2) involves C—H⋯O inter­actions, which form a network of two inter­secting ladders involving the carbonyl atom of the carboxyl­ate group as the acceptor for H atoms at the 7-position of the chromone ring and from an ortho-H atom of the exocyclic benzene ring. The carbonyl atom of the chromone acts as an acceptor from a meta-H atom of the exocyclic benzene ring. π–π inter­actions stack the mol­ecules by unit translation along the a axis. PMID:26870574

  15. Crystal structures of tetra-methyl-ammonium (2,2'-bi-pyridine)-tetra-cyanidoferrate(III) trihydrate and poly[[(2,2'-bi-pyridine-κ(2) N,N')di-μ2-cyanido-dicyanido(μ-ethyl-enedi-amine)(ethyl-enedi-amine-κ(2) N,N')-cadmium(II)iron(II)] monohydrate].

    PubMed

    Chanthee, Songwuit; Punyain, Wikorn; Namuangrak, Supawadee; Chainok, Kittipong

    2016-05-01

    The crystal structures of the building block tetra-methyl-ammonium (2,2'-bi-pyridine-κ(2) N,N')tetra-cyanidoferrate(III) trihydrate, [N(CH3)4][Fe(CN)4(C10H8N2)]·3H2O, (I), and a new two-dimensional cyanide-bridged bimetallic coordination polymer, poly[[(2,2'-bi-pyridine-κ(2) N,N')di-μ2-cyanido-dicyanido(μ-ethyl-enedi-amine-κ(2) N:N')(ethyl-enedi-amine-κ(2) N,N')cadmium(II)iron(II)] monohydrate], [CdFe(CN)4(C10H8N2)(C2H8N2)2]·H2O, (II), are reported. In the crystal of (I), pairs of [Fe(2,2'-bipy)(CN)4](-) units (2,2'-bipy is 2,2'-bi-pyri-dine) are linked together through π-π stacking between the pyridyl rings of the 2,2'-bipy ligands to form a graphite-like structure parallel to the ab plane. The three independent water mol-ecules are hydrogen-bonded alternately with each other, forming a ladder chain structure with R 4 (4)(8) and R 6 (6)(12) graph-set ring motifs, while the disordered [N(CH3)4](+) cations lie above and below the water chains, and the packing is stabilized by weak C-H⋯O hydrogen bonds. The water chains are further linked with adjacent sheets into a three-dimensional network via O-H⋯O hydrogen bonds involving the lattice water mol-ecules and the N atoms of terminal cyanide groups of the [Fe(2,2'-bipy)(CN)4](-) building blocks, forming an R 4 (4)(12) ring motif. Compound (II) features a two-dimensional {[Fe(2,2'-bipy)(CN)4Cd(en)2]} n layer structure (en is ethyl-enedi-amine) extending parallel to (010) and constructed from {[Fe(2,2'-bipy)(CN)4Cd(en)]} n chains inter-linked by bridging en ligands at the Cd atoms. Classical O-H⋯N and N-H⋯O hydrogen bonds involving the lattice water mol-ecule and N atoms of terminal cyanide groups and the N-H groups of the en ligands are observed within the layers. The layers are further connected via π-π stacking inter-actions between adjacent pyridine rings of the 2,2'-bipy ligands, completing a three-dimensional supra-molecular structure. PMID:27308032

  16. Differential induction of adaptive responses by paraquat and hydrogen peroxide against the genotoxicity of methyl mercuric chloride, maleic hydrazide and ethyl methane sulfonate in plant cells in vivo.

    PubMed

    Patra, J; Panda, K K; Panda, B B

    1997-10-24

    Induction of adaptive response by conditioning doses of paraquat (PQ) and hydrogen peroxide (H2O2) in embryonic shoot cells of Hordeum vulgare and root meristem cells of Allium cepa was tested against the genotoxicity of challenge doses of methyl mercuric chloride (MMCl), maleic hydrazide (MH) or ethylmethane sulfonate (EMS). Plant tissue fixed at different recovery hours following the challenge treatments was analysed for cells with genotoxicity markers that include spindle or chromosome aberrations and micronuclei. The results provided clear-cut evidence that whereas H2O2 induced adaptive response for the chromosome damage caused by MMCl and MH, PQ induced the same for MMCl and EMS, but not for damage caused by MH. The findings pointed to the differences in the underlying mechanisms of oxidative responses induced by H2O2 and O2-. PMID:9393614

  17. The Search for a Complex Molecule in a Selected Hot Core Region: a Rigorous Attempt to Confirm Trans-Ethyl Methyl Ether Toward W51 E1/E2

    NASA Astrophysics Data System (ADS)

    Carroll, Brandon; McGuire, Brett A.; Apponi, Aldo J.; Ziurys, Lucy; Blake, Geoffrey; Remijan, Anthony

    2014-06-01

    An extensive search has been conducted to confirm transitions of trans-ethyl methyl ether (tEME), (C_2H_5OCH_3), toward the high mass star forming region W51 e1/e2 using the 12 m Telescope of the Arizona Radio Observatory (ARO) at 2 mm and 3 mm wavelengths. Typical peak to peak noise levels for the present observations of W51e1/e2 were between 10 mK to 30 mK, indicating an upper limit of the tEME column density of ≤ 1.5 × 1015 cm-2, this would make tEME at least a factor 2 times less abundant than dimethyl ether (CH_3OCH_3) toward W51 e1/e2. We have also performed an extensive search for this species toward the high mass star forming region Sgr B2(N-LMH) with the NRAO 100 m Green Bank Telescope (GBT). No transitions of tEME were detected and we were able to set an upper limit to the tEME column density of ≤ 4 × 1014 cm-2 toward Sgr B2(N-LMH). We will discuss these observations in the context of detecting large complex organic species toward star forming regions with next generation telescopes such as ALMA.

  18. Screening of High-Level 4-Hydroxy-2 (or 5)-Ethyl-5 (or 2)-Methyl-3(2H)-Furanone-Producing Strains from a Collection of Gene Deletion Mutants of Saccharomyces cerevisiae

    PubMed Central

    Watanabe, Jun; Akao, Takeshi; Watanabe, Daisuke; Mogi, Yoshinobu; Shimoi, Hitoshi

    2014-01-01

    4-Hydroxy-2 (or 5)-ethyl-5 (or 2)-methyl-3(2H)-furanone (HEMF) is an important flavor compound that contributes to the sensory properties of many natural products, particularly soy sauce and soybean paste. The compound exhibits a caramel-like aroma and several important physiological activities, such as strong antioxidant activity. HEMF is produced by yeast species in soy sauce manufacturing; however, the enzymes involved in HEMF production remain unknown, hindering efforts to breed yeasts with high-level HEMF production. In this study, we identified high-level HEMF-producing mutants among a Saccharomyces cerevisiae gene deletion mutant collection. Fourteen deletion mutants were screened as high-level HEMF-producing mutants, and the ADH1 gene deletion mutant (adh1Δ) exhibited the maximum HEMF production capacity. Further investigations of the adh1Δ mutant implied that acetaldehyde accumulation contributes to HEMF production, agreeing with previous findings. Therefore, acetaldehyde might be a precursor for HEMF. The ADH1 gene deletion mutant of Zygosaccharomyces rouxii, which is the dominant strain of yeast found during soy sauce fermentation, also produces HEMF effectively, suggesting that acetaldehyde accumulation might be a benchmark for breeding industrial yeasts with excellent HEMF production abilities. PMID:25362059

  19. Screening of high-level 4-hydroxy-2 (or 5)-ethyl-5 (or 2)-methyl-3(2H)-furanone-producing strains from a collection of gene deletion mutants of Saccharomyces cerevisiae.

    PubMed

    Uehara, Kenji; Watanabe, Jun; Akao, Takeshi; Watanabe, Daisuke; Mogi, Yoshinobu; Shimoi, Hitoshi

    2015-01-01

    4-Hydroxy-2 (or 5)-ethyl-5 (or 2)-methyl-3(2H)-furanone (HEMF) is an important flavor compound that contributes to the sensory properties of many natural products, particularly soy sauce and soybean paste. The compound exhibits a caramel-like aroma and several important physiological activities, such as strong antioxidant activity. HEMF is produced by yeast species in soy sauce manufacturing; however, the enzymes involved in HEMF production remain unknown, hindering efforts to breed yeasts with high-level HEMF production. In this study, we identified high-level HEMF-producing mutants among a Saccharomyces cerevisiae gene deletion mutant collection. Fourteen deletion mutants were screened as high-level HEMF-producing mutants, and the ADH1 gene deletion mutant (adh1Δ) exhibited the maximum HEMF production capacity. Further investigations of the adh1Δ mutant implied that acetaldehyde accumulation contributes to HEMF production, agreeing with previous findings. Therefore, acetaldehyde might be a precursor for HEMF. The ADH1 gene deletion mutant of Zygosaccharomyces rouxii, which is the dominant strain of yeast found during soy sauce fermentation, also produces HEMF effectively, suggesting that acetaldehyde accumulation might be a benchmark for breeding industrial yeasts with excellent HEMF production abilities. PMID:25362059

  20. Theoretical investigations on the molecular structure, vibrational spectra, HOMO-LUMO analyses and NBO study of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

    NASA Astrophysics Data System (ADS)

    Al-Abdullah, Ebtehal S.; Mary, Y. Sheena; Panicker, C. Yohannan; El-Brollosy, Nasser R.; El-Emam, Ali A.; Van Alsenoy, Christian; Al-Saadi, Abdulaziz A.

    2014-12-01

    The FT-IR and FT-Raman spectra of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione were recorded. In this work, experimental and theoretical study on the molecular structure and vibrational wavenumbers of the title compound are presented. The vibrational wavenumbers were obtained theoretically at the DFT level and were compared with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, NBO, mapped molecular electrostatic potential and first hyperpolarizability. The calculated first hyperpolarizability of the title compound is 9.15 times that of urea and hence the title compound and the series of compounds it represents are attractive candidates for further studies in non linear optical applications. In the title compound, the HOMO of π nature is delocalized over the phenyl ring while the LUMO is located over the pyrimidine ring. The inter-molecular hydrogen bonding at O7 and N1sbnd H25 positions in each monomer give rise to a C2-symmetry dimer which is predicted to be about 10 kcal mol-1 more stable than the monomeric form.

  1. Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals

    NASA Astrophysics Data System (ADS)

    Reshak, A. H.; Kamarudin, H.; Alahmed, Z. A.; Auluck, S.; Chyský, Jan

    2014-06-01

    A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] Pyrimidine-8-Carboxylic Acid Ethyl Ester (C15H12N4O2S2) is performed. The density of states at Fermi level equal to 5.50 (3.45) states/Ry cell, and the calculated bare electronic specific heat coefficient is found to be 0.95 (0.59) mJ/mole-K2 for the local density approximation (Engel-Vosko generalized gradient approximation). The electronic charge density space distribution contours in (1 0 0) and (1 1 0) planes were calculated. We find that there are two independent molecules (A and B) in the asymmetric unit exhibit intramolecular C-H…O, C-H…N interactions. This intramolecular interaction is different in molecules A and B, where A molecule show C-H…O interaction while B molecule exhibit C-H…N interaction. We should emphasis that there is π-π interaction between the pyrimidine rings of the two neighbors B molecules gives extra strengths and stabilizations to the superamolecular structure. The calculated distance between the two neighbors pyrimidine rings found to be 3.345 Å, in good agreement with the measured one (3.424(1) Å).

  2. Ethyl­enediammonium tetra­kis({2,2′-[ethane-1,2-diylbis(nitrilo­methyl­idyne)]diphenolato}nickel(II)) bis­(perchlorate) dimethyl­formamide monosolvate

    PubMed Central

    Assey, Gervas; Gultneh, Yilma; Butcher, Ray J.

    2010-01-01

    The title compound, (C2H10N2)[Ni(C16H14N2O2)]4(ClO4)2·C3H7NO, crystallizes with four Ni(salen) mol­ecules {salen is 2,2′-[ethane-1,2-diylbis(nitrilo­methyl­idyne)]diphenolate}, one ethyl­enediammonium cation (actually two half-cations, each located on a center of inversion), two perchlorate anions and one dimethyl­formamide solvent mol­ecule in the asymmetric unit. Each NiII cation in the Ni(salen) complex is four-coordinated by two imine N atoms and two phenolate O atoms from the tetra­dentate ligand. The Ni(salen) units form parallel slipped stacks with Ni⋯Ni separations of 3.4541 (4) and 3.6442 (6) Å. The crystal packing is stabilized by inter­molecular hydrogen bonds between the ammonium H atoms and the perchlorate and salen O atoms, which generate a three-dimensional structure. PMID:21579300

  3. Dopamine D-2 receptor imaging radiopharmaceuticals: synthesis, radiolabeling, and in vitro binding of (R)-(+)- and (S)-(-)-3-iodo-2-hydroxy-6-methoxy-N- ((1-ethyl-2-pyrrolidinyl)methyl)benzamide

    SciTech Connect

    Kung, H.F.; Kasliwal, R.; Pan, S.G.; Kung, M.P.; Mach, R.H.; Guo, Y.Z.

    1988-05-01

    In developing central nervous system (CNS) dopamine D-2 receptor imaging agents, enantiomers, R-(+) and S-(-) isomers, of 3-(/sup 125/I)iodo-2-hydroxy-6-methoxy-N-((1-ethyl-2- pyrrolidinyl)methyl)benzamide, (/sup 125/I)IBZM, were synthesized, and their in vitro binding characteristics were evaluated in rat striatum tissue preparation. The (S)-(-)-(/sup 125/I)IBZM showed high specific dopamine D-2 receptor binding (Kd = 0.43 nM, Bmax = 0.48 pmol/mg of protein). Competition data of various ligands for IBZM binding displayed the following rank order of potency: spiperone greater than (S)-(-)-IBZM greater than (+)-butaclamol much greater than (R)-(+)-IBZM greater than (S)-(-)-BZM greater than dopamine greater than ketanserin greater than SCH23390 much greater than propanolol. The results indicate that (/sup 125/I)IBZM binds specifically to the dopamine D-2-receptor with stereospecificity. The (/sup 125/I)IBZM is potentially useful as an imaging agent for the investigation of dopamine D-2 receptors in humans.

  4. Octa-μ3-selenido-penta­kis­(tri­ethyl­phos­phane-κP)(tri­methyl­aceto­nitrile-κN)-octa­hedro-hexa­rhenium(III) bis­(hexa­fluorido­anti­monate) tri­methyl­aceto­nitrile monosolvate

    PubMed Central

    Ren, YiXin; Bruck, Andrea M.; Szczepura, Lisa F.

    2014-01-01

    The crystal structure of the title compound, [Re6Se8{NCC(CH3)3}(Et3P)5](SbF6)2·NCC(CH3)3, contains a face-capped octa­hedral [Re6(μ3-Se)8]2+ cluster core. The pseudo-centrosymmetric [Re6Se8]2+ cluster core is bonded through the Re atoms to five tri­ethyl­phosphane ligands and one tri­methyl­aceto­nitrile ligand. No significant interactions are observed between the cationic cluster, the SbF6 − anions and the trimethylacetonitrile solvent molecule. PMID:25161513

  5. Salicylic acid triggers genotoxic adaptation to methyl mercuric chloride and ethyl methane sulfonate, but not to maleic hydrazide in root meristem cells of Allium cepa L.

    PubMed

    Patra, Jita; Sahoo, Malaya K; Panda, Brahma B

    2005-03-01

    Salicylic acid (SA), 0.01 mM, a signalling phytohormone, was tested for induction of adaptive response against genotoxicity of methyl mercuric chloride (MMCl), 0.013 mM; ethylmethane sulfonate (EMS), 2.5 mM, or maleic hydrazide (MH), 5 mM, in root meristem cells of Allium cepa. Induction of adaptive response to EMS by hydrogen peroxide (H2O2), 1 mM, and yet another secondary signal molecule was tested for comparison. Assessed by the incidence of mitoses with spindle and/or chromosome aberration and micronucleus, the findings provided evidence that SA-conditioning triggered adaptive response against the genotoxic-challenges of MMCl and EMS, but failed to do so against MH. H2O2, which is known to induce adaptive response to MMCl and MH, failed to induce the same against EMS in the present study. The findings pointed to the possible role of signal transduction in the SA-induced adaptive response to genotoxic stress that perhaps ruled out an involvement of H2O2. PMID:15725616

  6. Prepsolv (TM): The optimum alternative to 1,1,1-trichloroethane and methyl ethyl ketone for hand-wipe cleaning of aerospace materials

    NASA Technical Reports Server (NTRS)

    Gallagher, R. Scott; Purvis, John A.; Moran, Wade W.

    1995-01-01

    Engineers at Hercules Aerospace, a rocket motor manufacturer in Utah, have worked closely with chemists at Glidco Organics to study the feasibility of using terpenes for zero-residue wipe cleaning. The result of this work is a technological breakthrough, in which the barrier to ultra-low non-volatile residue formation has been broken. After 2 years of development and testing, SCM Glidco Organics has announced the availability of Glidsafe(registered trademark) Prepsolv(TM): a state-of-the-art ultra-low residue terpene wipe cleaning agent that does not require rinsing. Prepsolv(TM) can successfully be used in simple hand-wipe cleaning processes without fear of leaving surface residues. Industry testing has confirmed that Prepsolv(TM) is not only highly effective, but can even be less expensive to use than traditional cleaning solvents like methyl chloroform. This paper addresses the features and benefits of Prepsolv(TM), and presents performance and material compatibility data that characterizes this unique cleaning agent. Since its commercialization, Hercules Aerospace has chosen Prepsolv(TM) as the optimum cleaning agent to replace ozone-depleting solvents in their weapons factory in Magna, UT. Likewise, Boeing has approved Prepsolv(TM) for cleaning components in the manufacture of commercial aircraft at their facilities in Seattle, WA and Wichita, KS. Additional approvals are forthcoming for this uniquely safe and effective solvent.

  7. 21 CFR 584.200 - Ethyl alcohol containing ethyl acetate.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... Ethyl alcohol containing ethyl acetate. The feed additive ethyl alcohol containing ethyl acetate meets the requirement of 27 CFR 21.62, being not less than 92.5 percent ethyl alcohol, each 100 gallons... 21 Food and Drugs 6 2013-04-01 2013-04-01 false Ethyl alcohol containing ethyl acetate....

  8. 21 CFR 584.200 - Ethyl alcohol containing ethyl acetate.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... Ethyl alcohol containing ethyl acetate. The feed additive ethyl alcohol containing ethyl acetate meets the requirement of 27 CFR 21.62, being not less than 92.5 percent ethyl alcohol, each 100 gallons... 21 Food and Drugs 6 2012-04-01 2012-04-01 false Ethyl alcohol containing ethyl acetate....

  9. 21 CFR 584.200 - Ethyl alcohol containing ethyl acetate.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... Ethyl alcohol containing ethyl acetate. The feed additive ethyl alcohol containing ethyl acetate meets the requirement of 27 CFR 21.62, being not less than 92.5 percent ethyl alcohol, each 100 gallons... 21 Food and Drugs 6 2014-04-01 2014-04-01 false Ethyl alcohol containing ethyl acetate....

  10. 21 CFR 584.200 - Ethyl alcohol containing ethyl acetate.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... Ethyl alcohol containing ethyl acetate. The feed additive ethyl alcohol containing ethyl acetate meets the requirement of 27 CFR 21.62, being not less than 92.5 percent ethyl alcohol, each 100 gallons... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Ethyl alcohol containing ethyl acetate....

  11. 21 CFR 584.200 - Ethyl alcohol containing ethyl acetate.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... Ethyl alcohol containing ethyl acetate. The feed additive ethyl alcohol containing ethyl acetate meets the requirement of 27 CFR 21.62, being not less than 92.5 percent ethyl alcohol, each 100 gallons... 21 Food and Drugs 6 2011-04-01 2011-04-01 false Ethyl alcohol containing ethyl acetate....

  12. [Degradation of thiometon in ethyl acetate].

    PubMed

    Satoh, M; Shimokawa, S; Kobata, M; Tanaka, T; Nakanishi, Y

    2001-04-01

    When performing multiresidue analysis of pesticides, the recovery of thiometon was less than 20% from carrots and eggplants, but about 100% from garlic chives and welsh onions. The recovery of thiometon was found to depend on the lot of ethyl acetate. A 2-year-old lot of ethyl acetate caused degradation of thiometon, but a fresh lot of ethyl acetate did not. Analysis showed that ethyl acetate stored for 2 years contained about 5 microL/mL of acetaldehyde. Thiometon was also degraded by acetone or acetonitrile, when acetaldehyde was added to them, in the same manner as by aged ethyl acetate. The fact that the recovery of thiometon from welsh onions was about 100% indicated that some of the mercaptans in allium vegetables may prevent thiometon degradation. Mercaptans such as L-cysteine and 3-mercaptoproionic acid were confirmed to prevent the degradation of thiometon and disulfoton. These findings show that mercaptans may be useful additives for analyzing thiometon and disulfoton. PMID:11486375

  13. Effects of the amino-carbonyl reaction of ribose and glycine on the formation of the 2(or 5)-ethyl-5(or 2)-methyl-4-hydroxy-3(2H)-furanone aroma component specific to miso by halo-tolerant yeast.

    PubMed

    Sugawara, Etsuko; Ohata, Motoko; Kanazawa, Toshinari; Kubota, Kikue; Sakurai, Yonekichi

    2007-07-01

    The formation of HEMF[2(or 5)-ethyl-5(or 2)-methyl-4-hydroxy-3(2H)-furanone], the aroma component specific to miso and soy sauce, was promoted by cultivating the halo-tolerant yeast, Zygosaccharomyces rouxii, in a medium including the amino-carbonyl reaction products based on ribose and glycine. The glucose concentration in the medium influenced the HEMF formation by Z. rouxii. PMID:17617718

  14. Composition measurement of bicomponent droplets using laser-induced fluorescence of acetone

    NASA Astrophysics Data System (ADS)

    Maqua, C.; Depredurand, V.; Castanet, G.; Wolff, M.; Lemoine, F.

    2007-12-01

    Commercial fuels are complex mixtures, the evaporation of which remains particularly difficult to model. Experimental characterization of the differential vaporization of the components is a problem that is seldom addressed. In this paper, the evaporation of binary droplets made of ethyl-alcohol and acetone is investigated using a technique of measurement of the droplet composition developed in purpose. This technique exploits the laser induced fluorescence of acetone which acts as a fluorescent tracer as well as the more volatile component of the fuel associated with an accurate measurement of the droplet diameter by forward scattering interferometry. A model of the fluorescence intensity of the binary mixture, taking into account the absorption of the acetone molecules, is proposed and validated. The sensitivity of the technique is discussed. Finally, the reliability of the technique is demonstrated on binary combusting droplets in linear stream.

  15. 2-{4-Methyl-N-[(2,3,4,9-tetra­hydro-1H-carbazol-3-yl)meth­yl]benzene­sulfon­amido}­ethyl 4-methyl­benzene­sulfonate

    PubMed Central

    Göçmentürk, Mustafa; Ergün, Yavuz; Mougang-Soume, Berline; Çaylak Delibaş, Nagihan; Hökelek, Tuncer

    2013-01-01

    In the title compound, C29H32N2O5S2, the indole ring system is nearly planar, with a maximum deviation of 0.013 (2) Å, and the cyclo­hexenone ring has an envelope conformation with the methine C atom as the flap. The two methyl­benzene rings are approximately perpendicular to each other, making a dihedral angle of 89.09 (8)°. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into a chain running along the a-axis direction, and weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions are observed between the chains. PMID:24454234

  16. Anti-nociceptive and anti-inflammatory activities of 4-[(1-phenyl-1H-pyrazol-4-yl) methyl] 1-piperazine carboxylic acid ethyl ester: A new piperazine derivative.

    PubMed

    Silva, Daiany P B; Florentino, Iziara F; Oliveira, Lanussy P; Lino, Roberta C; Galdino, Pablinny M; Menegatti, Ricardo; Costa, Elson A

    2015-10-01

    Piperazine compounds possess anti-infective, anti-carcinogenic, anxiolytic, hypotensive, anti-hypertensive and vasorelaxant properties and are attractive candidates for the development of new analgesic and anti-inflammatory drugs. This study investigates the anti-nociceptive and anti-inflammatory effects of piperazine derivative 4-[(1-phenyl-1H-pyrazol-4-yl) methyl]1-piperazine carboxylic acid ethyl ester (LQFM-008) and the involvement of the serotonergic pathway. In the formalin test, treatments with LQFM-008 (15 and 30mg/kg p.o.) reduced the licking time in both neurogenic and inflammatory phases of this test. In the tail flick and hot plate tests, LQFM008 treatment (15 and 30mg/kg p.o.) increased latency to thermal stimulus, suggesting the involvement of central mechanisms in the anti-nociceptive effect of LQFM-008. In the carrageenan-induced paw edema test, LQFM-008 (p.o.) at the doses of 15 and 30mg/kg reduced the edema at all tested time points, while the dose of 7.5mg/kg reduced the edema only for the first hour. LQFM-008 (30mg/kg p.o.) reduced both cell migration and protein exudation in the carrageenan-induced pleurisy test. Furthermore, pre-treatment with NAN-190 (0.6mg/kgi.p.) and PCPA (100mg/kgi.p.) antagonized the anti-nociceptive effect of LQFM-008 in both phases of the formalin test. Our data suggest that LQFM-008 possesses anti-inflammatory and anti-nociceptive effects mediated through the serotonergic pathway. PMID:26276732

  17. The Search for a Complex Molecule in a Selected Hot Core Region: A Rigorous Attempt to Confirm Trans-ethyl Methyl Ether toward W51 e1/e2

    NASA Astrophysics Data System (ADS)

    Carroll, P. Brandon; McGuire, Brett A.; Blake, Geoffrey A.; Apponi, A. J.; Ziurys, L. M.; Remijan, Anthony

    2015-01-01

    An extensive search has been conducted to confirm transitions of trans-ethyl methyl ether (tEME, C2H5OCH3), toward the high-mass star forming region W51 e1/e2 using the 12 m Telescope of the Arizona Radio Observatory at wavelengths from 2 mm and 3 mm. In short, we cannot confirm the detection of tEME toward W51 e1/e2 and our results call into question the initial identification of this species by Fuchs et al. Additionally, re-evaluation of the data from the original detection indicates that tEME is not present toward W51 e1/e2 in the abundance reported by Fuchs and colleagues. Typical peak-to-peak noise levels for the present observations of W51 e1/e2 were between 10 and 30 mK, yielding an upper limit of the tEME column density of <=1.5 × 1015 cm-2. This would make tEME at least a factor of two times less abundant than dimethyl ether (CH3OCH3) toward W51 e1/e2. We also performed an extensive search for this species toward the high-mass star forming region Sgr B2(N-LMH) with the National Radio Astronomy Observatory 100 m Green Bank Telescope. No transitions of tEME were detected and we were able to set an upper limit to the tEME column density of <=4 × 1014 cm-2 toward this source. Thus, we are able to show that tEME is not a new molecular component of the interstellar medium and that an exacting assessment must be carried out when assigning transitions of new molecular species to astronomical spectra to support the identification of large organic interstellar molecules.

  18. Student Preparation of Acetone from 2-Propanol.

    ERIC Educational Resources Information Center

    Kauffman, J. M.; McKee, J. R.

    1982-01-01

    Background information, procedures, and materials needed are provided for an experiment in which acetone is produced from 2-propanol. The experiment does not use magnetic stirring, avoids the necessity for exhaustive extractions with ether, and produces a 60-percent yield of redistilled acetone within a two-and-one-half-hour laboratory period.…

  19. {2-[1-(3-Methoxycarbonylmethyl-1H-indol-2-yl)-1-methyl-ethyl]-1H-indol-3-yl}-acetic Acid Methyl Ester Inhibited Hepatocellular Carcinoma Growth in Bel-7402 Cells and Its Resistant Variants by Activation of NOX4 and SIRT3.

    PubMed

    Li, Ye; Wang, Wenjing; Xu, Xiaoxue; Sun, Shiyue; Xu, Xiaoyu; Qu, Xian-jun

    2015-01-01

    {2-[1-(3-Methoxycarbonylmethyl-1H-indol-2-yl)-1-methyl-ethyl]-1H-indol-3-yl}-acetic acid methyl ester (MIAM) is a novel indole compound, which possessed high efficacy against many cancers xenografted in mice without obvious toxicity. In this study, we aimed to investigate the effects of MIAM on human hepatocellular carcinoma (HCC) Bel-7402 cells and its resistant variants Bel-7402/5FU. MIAM inhibited the growth of HCC more potent in Bel-7402/5FU cells than its parent cells. MIAM increased cellular reactive oxygen species (ROS) levels, induced cell apoptosis, and arrested cell cycle in G0/G1 phase. MIAM might exert its action on Bel-7402/5FU cells through activation of NADPH oxidase 4 (NOX4)/p22(phox), Sirtuin3 (SIRT3)/SOD2, and SIRT3/p53/p21(Waf1/Cip) pathways. MIAM might inhibit HCC growth through the modulation of SIRT3. When SIRT3 was silenced, the inhibitory effect of MIAM on Bel-7402/5FU was lowered, showing the characteristic of resistance against MIAM, whereas Bel-7402/5FU cells with high expression of SIRT3 by SIRT3 adenovirus infection demonstrated the high sensitivity to MIAM. These results suggested that MIAM might exert its action against Bel-7402/5FU growth through upregulation of SIRT3. We suggested that MIAM might be a promising candidate compound which could develop as a potent anticancer agent targeting NOX4 and SIRT3 activation. PMID:25961022

  20. {2-[1-(3-Methoxycarbonylmethyl-1H-indol-2-yl)-1-methyl-ethyl]-1H-indol-3-yl}-acetic Acid Methyl Ester Inhibited Hepatocellular Carcinoma Growth in Bel-7402 Cells and Its Resistant Variants by Activation of NOX4 and SIRT3

    PubMed Central

    Li, Ye; Wang, Wenjing; Xu, Xiaoxue; Sun, Shiyue; Xu, Xiaoyu; Qu, Xian-jun

    2015-01-01

    {2-[1-(3-Methoxycarbonylmethyl-1H-indol-2-yl)-1-methyl-ethyl]-1H-indol-3-yl}-acetic acid methyl ester (MIAM) is a novel indole compound, which possessed high efficacy against many cancers xenografted in mice without obvious toxicity. In this study, we aimed to investigate the effects of MIAM on human hepatocellular carcinoma (HCC) Bel-7402 cells and its resistant variants Bel-7402/5FU. MIAM inhibited the growth of HCC more potent in Bel-7402/5FU cells than its parent cells. MIAM increased cellular reactive oxygen species (ROS) levels, induced cell apoptosis, and arrested cell cycle in G0/G1 phase. MIAM might exert its action on Bel-7402/5FU cells through activation of NADPH oxidase 4 (NOX4)/p22phox, Sirtuin3 (SIRT3)/SOD2, and SIRT3/p53/p21Waf1/Cip pathways. MIAM might inhibit HCC growth through the modulation of SIRT3. When SIRT3 was silenced, the inhibitory effect of MIAM on Bel-7402/5FU was lowered, showing the characteristic of resistance against MIAM, whereas Bel-7402/5FU cells with high expression of SIRT3 by SIRT3 adenovirus infection demonstrated the high sensitivity to MIAM. These results suggested that MIAM might exert its action against Bel-7402/5FU growth through upregulation of SIRT3. We suggested that MIAM might be a promising candidate compound which could develop as a potent anticancer agent targeting NOX4 and SIRT3 activation. PMID:25961022

  1. Rigidity and soft percolation in the glass transition of an atomistic model of ionic liquid, 1-ethyl-3-methyl imidazolium nitrate, from molecular dynamics simulations—Existence of infinite overlapping networks in a fragile ionic liquid

    SciTech Connect

    Habasaki, Junko; Ngai, K. L.

    2015-04-28

    The typical ionic liquid, 1-ethyl-3-methyl imidazolium nitrate (EMIM-NO{sub 3}), was examined by molecular dynamics simulations of an all-atomistic model to show the characteristics of networks of cages and/or bonds in the course of vitrification of this fragile glass-former. The system shows changes of dynamics at two characteristic temperatures, T{sub B} (or T{sub c}) and the glass transition temperature T{sub g}, found in other fragile glass forming liquids [K. L. Ngai and J. Habasaki, J. Chem. Phys. 141, 114502 (2014)]. On decreasing temperature, the number of neighboring cation-anion pairs, N{sub B}, within the first minimum of the pair correlation function, g(r){sub min}, increases. On crossing T{sub B} (>T{sub g}), the system volume and diffusion coefficient both show changes in temperature dependence, and as usual at T{sub g}. The glass transition temperature, T{sub g}, is characterized by the saturation of the total number of “bonds,” N{sub B} and the corresponding decrease in degree of freedom, F = [(3N − 6) − N{sub B}], of the system consisting of N particles. Similar behavior holds for the other ion-ion pairs. Therefore, as an alternative, the dynamics of glass transition can be interpreted conceptually by rigidity percolation. Before saturation occurring at T{sub g}, the number of bonds shows a remarkable change at around T{sub B}. This temperature is associated with the disappearance of the loosely packed coordination polyhedra of anions around cation (or vice versa), related to the loss of geometrical freedom of the polyhedra, f{sub g}, of each coordination polyhedron, which can be defined by f{sub g} = [(3N{sub V} − 6) − N{sub b}]. Here, 3N{sub v} is the degree of freedom of N{sub V} vertices of the polyhedron, and N{sub b} is number of fictive bonds. The packing of polyhedra is characterized by the soft percolation of cages, which allows further changes with decreasing temperature. The power spectrum of displacement of the central ion

  2. Rigidity and soft percolation in the glass transition of an atomistic model of ionic liquid, 1-ethyl-3-methyl imidazolium nitrate, from molecular dynamics simulations—Existence of infinite overlapping networks in a fragile ionic liquid

    NASA Astrophysics Data System (ADS)

    Habasaki, Junko; Ngai, K. L.

    2015-04-01

    The typical ionic liquid, 1-ethyl-3-methyl imidazolium nitrate (EMIM-NO3), was examined by molecular dynamics simulations of an all-atomistic model to show the characteristics of networks of cages and/or bonds in the course of vitrification of this fragile glass-former. The system shows changes of dynamics at two characteristic temperatures, TB (or Tc) and the glass transition temperature Tg, found in other fragile glass forming liquids [K. L. Ngai and J. Habasaki, J. Chem. Phys. 141, 114502 (2014)]. On decreasing temperature, the number of neighboring cation-anion pairs, NB, within the first minimum of the pair correlation function, g(r)min, increases. On crossing TB (>Tg), the system volume and diffusion coefficient both show changes in temperature dependence, and as usual at Tg. The glass transition temperature, Tg, is characterized by the saturation of the total number of "bonds," NB and the corresponding decrease in degree of freedom, F = [(3N - 6) - NB], of the system consisting of N particles. Similar behavior holds for the other ion-ion pairs. Therefore, as an alternative, the dynamics of glass transition can be interpreted conceptually by rigidity percolation. Before saturation occurring at Tg, the number of bonds shows a remarkable change at around TB. This temperature is associated with the disappearance of the loosely packed coordination polyhedra of anions around cation (or vice versa), related to the loss of geometrical freedom of the polyhedra, fg, of each coordination polyhedron, which can be defined by fg = [(3NV - 6) - Nb]. Here, 3Nv is the degree of freedom of NV vertices of the polyhedron, and Nb is number of fictive bonds. The packing of polyhedra is characterized by the soft percolation of cages, which allows further changes with decreasing temperature. The power spectrum of displacement of the central ion in the cage is found to be correlated with the fluctuation of Nb of cation-cation (or anion-anion) pairs in the polyhedron, although the

  3. Rigidity and soft percolation in the glass transition of an atomistic model of ionic liquid, 1-ethyl-3-methyl imidazolium nitrate, from molecular dynamics simulations--Existence of infinite overlapping networks in a fragile ionic liquid.

    PubMed

    Habasaki, Junko; Ngai, K L

    2015-04-28

    The typical ionic liquid, 1-ethyl-3-methyl imidazolium nitrate (EMIM-NO3), was examined by molecular dynamics simulations of an all-atomistic model to show the characteristics of networks of cages and/or bonds in the course of vitrification of this fragile glass-former. The system shows changes of dynamics at two characteristic temperatures, TB (or Tc) and the glass transition temperature Tg, found in other fragile glass forming liquids [K. L. Ngai and J. Habasaki, J. Chem. Phys. 141, 114502 (2014)]. On decreasing temperature, the number of neighboring cation-anion pairs, NB, within the first minimum of the pair correlation function, g(r)min, increases. On crossing TB (>Tg), the system volume and diffusion coefficient both show changes in temperature dependence, and as usual at Tg. The glass transition temperature, Tg, is characterized by the saturation of the total number of "bonds," NB and the corresponding decrease in degree of freedom, F = [(3N - 6) - NB], of the system consisting of N particles. Similar behavior holds for the other ion-ion pairs. Therefore, as an alternative, the dynamics of glass transition can be interpreted conceptually by rigidity percolation. Before saturation occurring at Tg, the number of bonds shows a remarkable change at around TB. This temperature is associated with the disappearance of the loosely packed coordination polyhedra of anions around cation (or vice versa), related to the loss of geometrical freedom of the polyhedra, fg, of each coordination polyhedron, which can be defined by fg = [(3NV - 6) - Nb]. Here, 3Nv is the degree of freedom of NV vertices of the polyhedron, and Nb is number of fictive bonds. The packing of polyhedra is characterized by the soft percolation of cages, which allows further changes with decreasing temperature. The power spectrum of displacement of the central ion in the cage is found to be correlated with the fluctuation of Nb of cation-cation (or anion-anion) pairs in the polyhedron, although the

  4. THE SEARCH FOR A COMPLEX MOLECULE IN A SELECTED HOT CORE REGION: A RIGOROUS ATTEMPT TO CONFIRM TRANS-ETHYL METHYL ETHER TOWARD W51 e1/e2

    SciTech Connect

    Carroll, P. Brandon; McGuire, Brett A.; Blake, Geoffrey A.; Apponi, A. J.; Ziurys, L. M.; Remijan, Anthony

    2015-01-20

    An extensive search has been conducted to confirm transitions of trans-ethyl methyl ether (tEME, C{sub 2}H{sub 5}OCH{sub 3}), toward the high-mass star forming region W51 e1/e2 using the 12 m Telescope of the Arizona Radio Observatory at wavelengths from 2 mm and 3 mm. In short, we cannot confirm the detection of tEME toward W51 e1/e2 and our results call into question the initial identification of this species by Fuchs et al. Additionally, re-evaluation of the data from the original detection indicates that tEME is not present toward W51 e1/e2 in the abundance reported by Fuchs and colleagues. Typical peak-to-peak noise levels for the present observations of W51 e1/e2 were between 10 and 30 mK, yielding an upper limit of the tEME column density of ≤1.5 × 10{sup 15} cm{sup –2}. This would make tEME at least a factor of two times less abundant than dimethyl ether (CH{sub 3}OCH{sub 3}) toward W51 e1/e2. We also performed an extensive search for this species toward the high-mass star forming region Sgr B2(N-LMH) with the National Radio Astronomy Observatory 100 m Green Bank Telescope. No transitions of tEME were detected and we were able to set an upper limit to the tEME column density of ≤4 × 10{sup 14} cm{sup –2} toward this source. Thus, we are able to show that tEME is not a new molecular component of the interstellar medium and that an exacting assessment must be carried out when assigning transitions of new molecular species to astronomical spectra to support the identification of large organic interstellar molecules.

  5. Search for Deuterated methyl acetate in the ISM

    NASA Astrophysics Data System (ADS)

    Gorai, Prasanta; Chakrabarti, Sandip Kumar; Das, Ankan; Majumdar, Liton; Sahu, Dipen; Sivaraman, Bhalamurugan

    2016-07-01

    Methyl acetate (CH_3COOCH_3 ) has been recently observed by IRAM 30 m radio telescope in Orion. But the existence of its deuterated form are yet to be confirmed. Here, we study the properties of methyl acetate and its singly deuterated forms (CH_3COOCH_3, CH_2DCOOCH_3 and CH_3COOCH_2D). Our simulation results reveal that deuterated forms of methyl acetate could efficiently be produced both in gas as well as in ice phase. Production of methyl acetate could follow radical-radical reaction between acetyl (CH_3CO) and methoxy (CH_3O) radicals. To predict abundances of CH_3COOCH_3 along with its two singly deuterated isotopomers and its two isomers (ethyl formate and hydroxy acetone), we prepare a large gas-grain chemical network to study chemical evolution of these molecules. Since gas phase rate coefficients of our newly adopted network for methyl acetate and its related species were unknown, in our simulation, either we consider similar rate coefficients for similar types of reactions (by following existing data bases) or we carry out quantum chemical calculations to estimate the unknown rate coefficients. For the surface reactions, we use adsorption energies of reactants from some earlier studies. Moreover, we perform quantum chemical calculations to find out various spectral properties of various forms of methyl acetate in infrared, ultraviolet and sub-millimeter regions. We prepare two catalog files for the rotational transitions of CH_2DCOOCH_3 and CH_3COOCH_2D in JPL format, which might be useful for its detection in regions of interstellar media where CH_3COOCH_3 has already been observed.

  6. Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone.

    PubMed

    Küçük, Sami Emre; Biktagirov, Timur; Sezer, Deniz

    2015-10-14

    A computational analysis of the Overhauser effect is reported for the proton, methyl carbon, and carbonyl carbon nuclei of liquid acetone doped with the nitroxide radical TEMPOL. A practical methodology for calculating the dynamic nuclear polarization (DNP) coupling factors by accounting for both dipole-dipole and Fermi-contact interactions is presented. The contribution to the dipolar spectral density function of nuclear spins that are not too far from TEMPOL is computed through classical molecular dynamics (MD) simulations, whereas the contribution of distant spins is included analytically. Fermi contacts are obtained by subjecting a few molecules from every MD snapshot to ab initio quantum mechanical calculations. Scalar interaction is found to be an essential part of the (13)C Overhauser DNP. While mostly detrimental to the carbonyl carbon of acetone it is predicted to result in large enhancements of the methyl carbon signal at magnetic fields of 9 T and beyond. In contrast, scalar coupling is shown to be negligible for the protons of acetone. The additional influence of proton polarization on the carbon DNP (three-spin effect) is also analyzed computationally. Its effect, however, is concluded to be practically insignificant for liquid acetone. PMID:26343351

  7. Allosteric inhibition of glycogen phosphorylase a by the potential antidiabetic drug 3-isopropyl 4-(2-chlorophenyl)-1,4-dihydro-1-ethyl-2-methyl-pyridine-3,5,6-tricarbo xylate.

    PubMed Central

    Oikonomakos, N. G.; Tsitsanou, K. E.; Zographos, S. E.; Skamnaki, V. T.; Goldmann, S.; Bischoff, H.

    1999-01-01

    The effect of the potential antidiabetic drug (-)(S)-3-isopropyl 4-(2-chlorophenyl)-1,4-dihydro-1-ethyl-2-methyl-pyridine-3,5,6-tricarbox ylate (W1807) on the catalytic and structural properties of glycogen phosphorylase a has been studied. Glycogen phosphorylase (GP) is an allosteric enzyme whose activity is primarily controlled by reversible phosphorylation of Ser14 of the dephosphorylated enzyme (GPb, less active, predominantly T-state) to form the phosphorylated enzyme (GPa, more active, predominantly R-state). Upon conversion of GPb to GPa, the N-terminal tail (residues 5-22), which carries the Ser14(P), changes its conformation into a distorted 3(10) helix and its contacts from intrasubunit to intersubunit. This alteration causes a series of tertiary and quaternary conformational changes that lead to activation of the enzyme through opening access to the catalytic site. As part of a screening process to identify compounds that might contribute to the regulation of glycogen metabolism in the noninsulin dependent diabetes diseased state, W1807 has been found as the most potent inhibitor of GPb (Ki = 1.6 nM) that binds at the allosteric site of T-state GPb and produces further conformational changes, characteristic of a T'-like state. Kinetics show W1807 is a potent competitive inhibitor of GPa (-AMP) (Ki = 10.8 nM) and of GPa (+1 mM AMP) (Ki = 19.4 microM) with respect to glucose 1-phosphate and acts in synergism with glucose. To elucidate the structural features that contribute to the binding, the structures of GPa in the T-state conformation in complex with glucose and in complex with both glucose and W1807 have been determined at 100 K to 2.0 A and 2.1 A resolution, and refined to crystallographic R-values of 0.179 (R(free) = 0.230) and 0.189 (R(free) = 0.263), respectively. W1807 binds tightly at the allosteric site and induces substantial conformational changes both in the vicinity of the allosteric site and the subunit interface. A disordering of the N

  8. Allosteric inhibition of glycogen phosphorylase a by the potential antidiabetic drug 3-isopropyl 4-(2-chlorophenyl)-1,4-dihydro-1-ethyl-2-methyl-pyridine-3,5,6-tricarbo xylate.

    PubMed

    Oikonomakos, N G; Tsitsanou, K E; Zographos, S E; Skamnaki, V T; Goldmann, S; Bischoff, H

    1999-10-01

    The effect of the potential antidiabetic drug (-)(S)-3-isopropyl 4-(2-chlorophenyl)-1,4-dihydro-1-ethyl-2-methyl-pyridine-3,5,6-tricarbox ylate (W1807) on the catalytic and structural properties of glycogen phosphorylase a has been studied. Glycogen phosphorylase (GP) is an allosteric enzyme whose activity is primarily controlled by reversible phosphorylation of Ser14 of the dephosphorylated enzyme (GPb, less active, predominantly T-state) to form the phosphorylated enzyme (GPa, more active, predominantly R-state). Upon conversion of GPb to GPa, the N-terminal tail (residues 5-22), which carries the Ser14(P), changes its conformation into a distorted 3(10) helix and its contacts from intrasubunit to intersubunit. This alteration causes a series of tertiary and quaternary conformational changes that lead to activation of the enzyme through opening access to the catalytic site. As part of a screening process to identify compounds that might contribute to the regulation of glycogen metabolism in the noninsulin dependent diabetes diseased state, W1807 has been found as the most potent inhibitor of GPb (Ki = 1.6 nM) that binds at the allosteric site of T-state GPb and produces further conformational changes, characteristic of a T'-like state. Kinetics show W1807 is a potent competitive inhibitor of GPa (-AMP) (Ki = 10.8 nM) and of GPa (+1 mM AMP) (Ki = 19.4 microM) with respect to glucose 1-phosphate and acts in synergism with glucose. To elucidate the structural features that contribute to the binding, the structures of GPa in the T-state conformation in complex with glucose and in complex with both glucose and W1807 have been determined at 100 K to 2.0 A and 2.1 A resolution, and refined to crystallographic R-values of 0.179 (R(free) = 0.230) and 0.189 (R(free) = 0.263), respectively. W1807 binds tightly at the allosteric site and induces substantial conformational changes both in the vicinity of the allosteric site and the subunit interface. A disordering of the N

  9. Highly regioselective enzymatic synthesis of polymerizable derivatives of methyl shikimate.

    PubMed

    Li, Chao; Wang, Hai-Yang; Wang, Na; Fang, Yu-Guo; Chen, Xi; Yu, Xiao-Qi

    2007-12-15

    Regiocontrollable selectivity of enzymatic method for synthesis of polymerizable derivatives of methyl shikimate was described. Lipase acrylic resin from Candida antarctica (CAL-B) and immobilized lipase from Mucor miehei (MML) showed high regioselectivity toward the secondary hydroxyl of methyl shikimate, which presents three hydroxyl groups with similar reactivity. Catalysis by MML in acetone facilitated the single step synthesis of 5-O-acyl methyl shikimate derivatives in high yields, while the use of CAL-B in acetone afforded 4-O-acyl methyl shikimate derivatives. The obtained series of methyl shikimate derivatives would be important monomers for potential useful analogues of shikimic acid. PMID:17976984

  10. Method for determination of methyl tert-butyl ether and its degradation products in water

    USGS Publications Warehouse

    Church, C.D.; Isabelle, L.M.; Pankow, J.F.; Rose, D.L.; Tratnyek, P.G.

    1997-01-01

    An analytical method is described that can detect the major alkyl ether compounds that are used as gasoline oxygenates (methyl tert-butyl ether, MTBE; ethyl tert-butyl ether, ETBE; and tert-amyl methyl ether, TAME) and their most characteristic degradation products (tert-butyl alcohol, TBA; tert-butyl formate, TBF; and tert-amyl alcohol, TAA) in water at sub-ppb concentrations. The new method involves gas chromatography (GC) with direct aqueous injection (DAI) onto a polar column via a splitless injector, coupled with detection by mass spectrometry (MS). DAI-GC/MS gives excellent agreement with conventional purge-and-trap methods for MTBE over a wide range of environmentally relevant concentrations. The new method can also give simultaneous identification of polar compounds that might occur as degradation products of gasoline oxygenates, such as TBA, TBF, TAA, methyl acetate, and acetone. When the method was applied to effluent from a column microcosm prepared with core material from an urban site in New Jersey, conversion of MTBE to TBA was observed after a lag period of 35 days. However, to date, analyses of water samples from six field sites using the DAI-GC/MS method have not produced evidence for the expected products of in situ degradation of MTBE.An analytical method is described that can detect the major alkyl ether compounds that are used as gasoline oxygenates (methyl tert-butyl ether, MTBE; ethyl tert-butyl ether, ETBE; and tert-amyl methyl ether, TAME) and their most characteristic degradation products (tert-butyl alcohol, TBA; tert-butyl formate, TBF; and tert-amyl alcohol, TAA) in water at sub-ppb concentrations. The new method involves gas chromatography (GC) with direct aqueous injection (DAI) onto a polar column via a splitless injector, coupled with detection by mass spectrometry (MS). DAI-GC/MS gives excellent agreement with conventional purge-and-trap methods for MTBE over a wide range of environmentally relevant concentrations. The new method

  11. Synthesis and properties of 1-aryl(pyrimidinyl)-piperazinylalkyl derivatives of ethyl 3-phenyl-7-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d] pyrimidine-5-carboxylate.

    PubMed

    Sladowska, H; Sieklucka-Dziuba, M; Staniak, L; Kleinrok, Z

    1994-01-01

    Synthesis of N-aryl (pyrimidinyl)piperazinylalkyl derivatives of ethyl 2,4-dioxo-1,2,3-4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylate is reported. Some of the obtained compounds are pharmacologically active. PMID:7945716

  12. Bacterial degradation of acetone in an outdoor model stream

    USGS Publications Warehouse

    Rathbun, R.E.; Stephens, D.W.; Tai, D.Y.

    1993-01-01

    Diurnal variations of the acetone concentration in an outdoor model stream were measured with and without a nitrate supplement to determine if the nitrate supplement would stimulate bacterial degradation of the acetone. Acetone loss coefficients were computed from the diurnal data using a fitting procedure based on a Lagrangian particle model. The coefficients indicated that bacterial degradation of the acetone was occurring in the downstream part of the stream during the nitrate addition. However, the acetone concentrations stabilized at values considerably above the limit of detection for acetone determination, in contrast to laboratory respirometer studies where the acetone concentration decreased rapidly to less than the detection limit, once bacterial acclimation to the acetone had occurred. One possible explanation for the difference in behavior was the limited 6-hour residence time of the acetone in the model stream.

  13. Occupational allergic contact dermatitis from ethyl cyanoacrylate.

    PubMed

    Bruze, M; Björkner, B; Lepoittevin, J P

    1995-03-01

    Glues based on cyanoacrylates are widely used as contact adhesives for metal, glass, rubber, plastics and textiles, as well for biological materials, including binding tissues and sealing wounds in surgery. In this paper, an apprentice cobbler with an occupational allergic contact dermatitis from an ethyl cyanoacrylate glue, in which the major monomer was shown to be the sensitizer, is reported. Initial patch testing with the cyanoacrylate glue dissolved in acetone with the Finn Chamber (aluminium) technique yielded false-negative reactions. Positive test reactions were obtained with the same preparations using Van der Bend chambers. With petrolatum as vehicle for the glue, there was no difference between Finn Chamber technique and Van der Bend chamber technique. The role of aluminium in the false-negative reactions is discussed. PMID:7774187

  14. High-yield synthesis of bioactive ethyl cinnamate by enzymatic esterification of cinnamic acid.

    PubMed

    Wang, Yun; Zhang, Dong-Hao; Zhang, Jiang-Yan; Chen, Na; Zhi, Gao-Ying

    2016-01-01

    In this paper, Lipozyme TLIM-catalyzed synthesis of ethyl cinnamate through esterification of cinnamic acid with ethanol was studied. In order to increase the yield of ethyl cinnamate, several media, including acetone, isooctane, DMSO and solvent-free medium, were investigated in this reaction. The reaction showed a high yield by using isooctane as reaction medium, which was found to be much higher than the yields reported previously. Furthermore, several parameters such as shaking rate, water activity, reaction temperature, substrate molar ratio and enzyme loading had important influences on this reaction. For instance, when temperature increased from 10 to 50 °C, the initial reaction rate increased by 18 times and the yield of ethyl cinnamate increased by 6.2 times. Under the optimum conditions, lipase-catalyzed synthesis of ethyl cinnamate gave a maximum yield of 99%, which was of general interest for developing industrial processes for the preparation of ethyl cinnamate. PMID:26213020

  15. 21 CFR 173.210 - Acetone.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 21 Food and Drugs 3 2014-04-01 2014-04-01 false Acetone. 173.210 Section 173.210 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) SECONDARY DIRECT FOOD ADDITIVES PERMITTED IN FOOD FOR HUMAN CONSUMPTION Solvents, Lubricants, Release Agents and...

  16. 21 CFR 172.802 - Acetone peroxides.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... proportions of higher polymers, manufactured by reaction of hydrogen peroxide and acetone. (b) The additive may be mixed with an edible carrier to give a concentration of: (1) 3 grams to 10 grams of hydrogen...; or (2) approximately 0.75 gram of hydrogen peroxide equivalent per 100 grams of the additive,...

  17. 21 CFR 172.802 - Acetone peroxides.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... acetone peroxide, with minor proportions of higher polymers, manufactured by reaction of hydrogen peroxide... grams to 10 grams of hydrogen peroxide equivalent per 100 grams of the additive, plus carrier, for use in flour maturing and bleaching; or (2) approximately 0.75 gram of hydrogen peroxide equivalent...

  18. 21 CFR 172.802 - Acetone peroxides.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... acetone peroxide, with minor proportions of higher polymers, manufactured by reaction of hydrogen peroxide... grams to 10 grams of hydrogen peroxide equivalent per 100 grams of the additive, plus carrier, for use in flour maturing and bleaching; or (2) approximately 0.75 gram of hydrogen peroxide equivalent...

  19. 21 CFR 172.802 - Acetone peroxides.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... acetone peroxide, with minor proportions of higher polymers, manufactured by reaction of hydrogen peroxide... grams to 10 grams of hydrogen peroxide equivalent per 100 grams of the additive, plus carrier, for use in flour maturing and bleaching; or (2) approximately 0.75 gram of hydrogen peroxide equivalent...

  20. 21 CFR 172.802 - Acetone peroxides.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... acetone peroxide, with minor proportions of higher polymers, manufactured by reaction of hydrogen peroxide... grams to 10 grams of hydrogen peroxide equivalent per 100 grams of the additive, plus carrier, for use in flour maturing and bleaching; or (2) approximately 0.75 gram of hydrogen peroxide equivalent...

  1. 46 CFR 153.1035 - Acetone cyanohydrin or lactonitrile solutions.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 46 Shipping 5 2013-10-01 2013-10-01 false Acetone cyanohydrin or lactonitrile solutions. 153.1035... Special Cargo Procedures § 153.1035 Acetone cyanohydrin or lactonitrile solutions. No person may operate a tankship carrying a cargo of acetone cyanohydrin or lactonitrile solutions, unless that cargo is...

  2. 46 CFR 153.1035 - Acetone cyanohydrin or lactonitrile solutions.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 46 Shipping 5 2014-10-01 2014-10-01 false Acetone cyanohydrin or lactonitrile solutions. 153.1035... Special Cargo Procedures § 153.1035 Acetone cyanohydrin or lactonitrile solutions. No person may operate a tankship carrying a cargo of acetone cyanohydrin or lactonitrile solutions, unless that cargo is...

  3. 46 CFR 153.1035 - Acetone cyanohydrin or lactonitrile solutions.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 46 Shipping 5 2012-10-01 2012-10-01 false Acetone cyanohydrin or lactonitrile solutions. 153.1035... Special Cargo Procedures § 153.1035 Acetone cyanohydrin or lactonitrile solutions. No person may operate a tankship carrying a cargo of acetone cyanohydrin or lactonitrile solutions, unless that cargo is...

  4. 46 CFR 153.1035 - Acetone cyanohydrin or lactonitrile solutions.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 46 Shipping 5 2011-10-01 2011-10-01 false Acetone cyanohydrin or lactonitrile solutions. 153.1035... Special Cargo Procedures § 153.1035 Acetone cyanohydrin or lactonitrile solutions. No person may operate a tankship carrying a cargo of acetone cyanohydrin or lactonitrile solutions, unless that cargo is...

  5. 46 CFR 153.1035 - Acetone cyanohydrin or lactonitrile solutions.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 46 Shipping 5 2010-10-01 2010-10-01 false Acetone cyanohydrin or lactonitrile solutions. 153.1035... Special Cargo Procedures § 153.1035 Acetone cyanohydrin or lactonitrile solutions. No person may operate a tankship carrying a cargo of acetone cyanohydrin or lactonitrile solutions, unless that cargo is...

  6. Ethyl levulinate: A potential bio-based diluent for biodiesel which improves cold flow properties

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The physical properties of biodiesel from soybean, canola, cottonseed and poultry fat methyl esters were improved with addition of ethyl levulinate with increasing concentration. The effect of adding ethyl levulinate was determined by studying its influence on the acid value, cloud point, pour point...

  7. (μ3-Hydrido)[μ3-2-(tri-methyl-sil-yl)ethyl-idyne-κ(3) C (1):C (1):C (1)]tetra-kis-[(η(5)-cyclo-penta-dien-yl)cobalt(II)].

    PubMed

    Haehnel, Martin; Spannenberg, Anke; Rosenthal, Uwe

    2013-11-01

    In the title compound, [Co4(C5H5)4(μ3-CCH2SiMe3)(μ3-H)], the Co atoms form a distorted tetra-hedron with the ethyl-idyne moiety bridging three of the Co atoms as well as the hydrido ligand also bridging three of the Co atoms. The Co-Co bond lengths in the Co4 tetrahedron vary from 2.3844 (4) to 2.4608 (4) Å. Each Co atom is additionally η(5)-bonded to a cyclopentadienyl (Cp) anion. PMID:24454164

  8. Crystal structure of ethyl 2-{4-[(5-chloro-1-benzo-furan-2-yl)meth-yl]-3-methyl-6-oxo-1,6-di-hydro-pyridazin-1-yl}acetate.

    PubMed

    Boukharsa, Youness; El Ammari, Lahcen; Taoufik, Jamal; Saadi, Mohamed; Ansar, M'hammed

    2015-05-01

    In the title compound, C18H17ClN2O4, the dihedral angle between the benzofuran ring system [maximum deviation 0.014 (2) Å] and the oxopyradizine ring is 73.33 (8)°. The structure is characterized by disorder of the ethyl group, which is split into two parts, with a major component of 0.57 (3), and the acetate carbonyl O atom, which is statistically disordered. In the crystal, the molecules are linked by C-H⋯O inter-actions, forming a three-dimensional network. PMID:25995910

  9. Chlorimuron-ethyl

    Integrated Risk Information System (IRIS)

    Chlorimuron - ethyl ; CASRN 90982 - 32 - 4 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinog

  10. Ethyl alcohol production

    SciTech Connect

    Hofman, V.; Hauck, D.

    1980-11-01

    Recent price increases and temporary shortages of petroleum products have caused farmers to search for alternate sources of fuel. The production of ethyl alcohol from grain is described and the processes involved include saccharification, fermentation and distillation. The resulting stillage has potential as a livestock feed.

  11. Marine Vibrio Species Produce the Volatile Organic Compound Acetone

    PubMed Central

    Nemecek-Marshall, M.; Wojciechowski, C.; Kuzma, J.; Silver, G. M.; Fall, R.

    1995-01-01

    While screening aerobic, heterotrophic marine bacteria for production of volatile organic compounds, we found that a group of isolates produced substantial amounts of acetone. Acetone production was confirmed by gas chromatography, gas chromatography-mass spectrometry, and high-performance liquid chromatography. The major acetone producers were identified as nonclinical Vibrio species. Acetone production was maximal in the stationary phase of growth and was stimulated by addition of l-leucine but not the other common amino acids, suggesting that leucine degradation leads to acetone formation. Acetone production by marine vibrios may contribute to the dissolved organic carbon associated with phytoplankton, and some of the acetone produced may be volatilized to the atmosphere. PMID:16534920

  12. Crystal structure of (3E,5E)-3,5-bis-[4-(di-ethyl-aza-nium-yl)benzyl-idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material.

    PubMed

    Nesterov, Volodymyr V; Zakharov, Lev N; Nesterov, Vladimir N; Shulaev, Vladimir

    2015-12-01

    In the trication of the title hydrated mol-ecular salt, C28H40N3O(3+)·3Cl(-)·2H2O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N-C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat side-chain fragments, which include the aromatic ring and bridging atoms, are 28.8 (1) and 41.1 (1)°. Both di-ethyl-aza-niumyl substituents have a tetra-hedral geometry, while the dihedral angles between the above-mentioned flat part of the aryl fragments and the imaginary planes drawn through atoms C-N-C of the di-ethyl-aza-niumyl substituents are 86.3 (2) and 80.4 (1)°, respectively. In the crystal, N-H⋯Cl hydrogen bonds link the cations and anions into [100] chains. The chains are cross-linked by numerous C-H⋯O and C-H⋯Cl inter-actions, generating a three-dimensional network. One of the chloride ions is disordered over two adjacent positions in a 0.895 (4):0.105 (4) ratio. PMID:26870417

  13. Crystal structures of tetra­methyl­ammonium (2,2′-bi­pyridine)­tetra­cyanidoferrate(III) trihydrate and poly[[(2,2′-bi­pyridine-κ2 N,N′)di-μ2-cyanido-dicyanido(μ-ethyl­enedi­amine)(ethyl­enedi­amine-κ2 N,N′)­cadmium(II)iron(II)] monohydrate

    PubMed Central

    Chanthee, Songwuit; Punyain, Wikorn; Namuangrak, Supawadee; Chainok, Kittipong

    2016-01-01

    The crystal structures of the building block tetra­methyl­ammonium (2,2′-bi­pyridine-κ2 N,N′)tetra­cyanidoferrate(III) trihydrate, [N(CH3)4][Fe(CN)4(C10H8N2)]·3H2O, (I), and a new two-dimensional cyanide-bridged bimetallic coordination polymer, poly[[(2,2′-bi­pyridine-κ2 N,N′)di-μ2-cyanido-dicyanido(μ-ethyl­enedi­amine-κ2 N:N′)(ethyl­enedi­amine-κ2 N,N′)cadmium(II)iron(II)] monohydrate], [CdFe(CN)4(C10H8N2)(C2H8N2)2]·H2O, (II), are reported. In the crystal of (I), pairs of [Fe(2,2′-bipy)(CN)4]− units (2,2′-bipy is 2,2′-bi­pyri­dine) are linked together through π–π stacking between the pyridyl rings of the 2,2′-bipy ligands to form a graphite-like structure parallel to the ab plane. The three independent water mol­ecules are hydrogen-bonded alternately with each other, forming a ladder chain structure with R 4 4(8) and R 6 6(12) graph-set ring motifs, while the disordered [N(CH3)4]+ cations lie above and below the water chains, and the packing is stabilized by weak C—H⋯O hydrogen bonds. The water chains are further linked with adjacent sheets into a three-dimensional network via O—H⋯O hydrogen bonds involving the lattice water mol­ecules and the N atoms of terminal cyanide groups of the [Fe(2,2′-bipy)(CN)4]− building blocks, forming an R 4 4(12) ring motif. Compound (II) features a two-dimensional {[Fe(2,2′-bipy)(CN)4Cd(en)2]}n layer structure (en is ethyl­enedi­amine) extending parallel to (010) and constructed from {[Fe(2,2′-bipy)(CN)4Cd(en)]}n chains inter­linked by bridging en ligands at the Cd atoms. Classical O—H⋯N and N—H⋯O hydrogen bonds involving the lattice water mol­ecule and N atoms of terminal cyanide groups and the N—H groups of the en ligands are observed within the layers. The layers are further connected via π–π stacking inter­actions between adjacent pyridine rings of the 2,2′-bipy ligands, completing a three-dimensional supra­molecular structure. PMID:27308032

  14. Structural characterization of analgesic isothiazolopyridines of Mannich base type; X-ray analysis of 2-[(4-phenylpiperazin-1-yl)ethyl]- and 2-[(4-methylpiperazin-1-yl)methyl]-4,6-dimethylisothiazolo[5,4- b]pyridin-3(2 H)-ones

    NASA Astrophysics Data System (ADS)

    Karczmarzyk, Zbigniew; Malinka, Wiesław

    2008-10-01

    The crystal and molecular structures of the title 2-[(4-phenylpiperazin-1-yl)ethyl], 6, and 2-[(4-methylpiperazin-1-yl)methyl], 7, derivatives of isothiazolo[5,4- b]pyridine were determined. The molecular packing in 6 is influenced by C-H…X (X = N, O) hydrogen bonds and π… π interactions of the pairs of isothiazolopyridine rings belonging to inversion related molecules. The crystal structure of 7 contains the net of O-H…N and C-H…O intermolecular hydrogen bonds. Moreover, isothiazole and pyridine rings show significant stacking with the shortest π… π distances of 3.453 Å. The conformations of the molecules 6 and 7 were compared with those observed in the crystals of related analgesic 4-arylpiperazine ( 2, 3) and 4-arylpiperidine ( 4, 5) derivatives of isothiazolopyridine of Mannich base type. Additionally, the computational investigations using semi-empirical AM1 and RHF/6-31G∗∗ ab initio methods are performed within series 2- 7 in order to find correlation between geometrical and electronic parameters of the molecules and their analgesic action. Results of the theoretical calculations show that the charge distribution on the piperazine N atoms is correlated with conformation of the (4-arylpiperazin-1-yl)methyl side chain and analgesic action of isothiazolopyridines analyzed.

  15. Insights into acetone photochemistry on rutile TiO₂(110). 2. new photodesorption channel with CH₃ ejection along the surface normal

    SciTech Connect

    Petrik, Nikolay G.; Henderson, Michael A.; Kimmel, Gregory A.

    2015-06-04

    Angle-resolved photon stimulated desorption (PSD) combined with infrared reflection-adsorption spectroscopy and temperature programmed desorption reveal two distinct channels in the photochemistry of acetone on rutile TiO₂(110) surface. During UV irradiation of co-adsorbed oxygen and acetone molecules, methyl radicals (CH₃) are ejected in two different directions: i) normal to the surface and ii) off-normal at ~±66° to the surface normal in the azimuth (i.e. perpendicular to the rows of bridging oxygen and Ti atoms). Both components are relatively narrow and non-cosine, indicating non-thermal evolution of CH₃ radicals. The direction of the “off-normal” PSD component is consistent with orientation of the C–CH₃ bonds in the n²-acetone diolate—a photoactive form of acetone chemisorption on the oxidized TiO₂(110) surface proposed earlier from experimental and theoretical studies. The direction of the “normal” PSD component requires an orientation of a C–CH₃ bond which is not consistent with the n²-acetone diolate structure. The angular distribution of the CH₃ PSD depends on the acetone coverage. The “off-normal” PSD component dominates at lower acetone coverage (< 0.2 ML), but does not increase at higher coverages in accord with the acetone diolate peak intensity in the infrared reflection-absorption spectra. The “normal” PSD component grows with the acetone coverage up to 0.6 ML. The newly discovered “normal” PSD channel is tentatively assigned to a photo-produced n²- acetone enolate as a potential precursor based on the H/D exchange experiments

  16. Synthesis and in vivo evaluation of the putative breast cancer resistance protein inhibitor [11C]methyl 4-((4-(2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)phenyl)amino-carbonyl)-2-(quinoline-2-carbonylamino)benzoate

    PubMed Central

    Mairinger, Severin; Langer, Oliver; Kuntner, Claudia; Wanek, Thomas; Bankstahl, Jens P.; Bankstahl, Marion; Stanek, Johann; Dörner, Bernd; Bauer, Florian; Baumgartner, Christoph; Löscher, Wolfgang; Erker, Thomas; Müller, Markus

    2013-01-01

    Introduction The multidrug efflux transporter breast cancer resistance protein (BCRP) is highly expressed in the blood-brain barrier (BBB), where it limits brain entry of a broad range of endogenous and exogenous substrates. Methyl 4-((4-(2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)phenyl)amino-carbonyl)-2-(quinoline-2-carbonylamino)benzoate (1) is a recently discovered BCRP-selective inhibitor, which is structurally derived from the potent P-glycoprotein (P-gp) inhibitor tariquidar. The aim of this study was to develop a new PET tracer based on 1 to map BCRP expression levels in vivo. Methods 1 was labelled with 11C in its methyl ester function by reaction of the corresponding carboxylic acid 2 with [11C]methyl triflate. PET imaging of [11C]-1 was performed in wild-type, Mdr1a/b(−/−), Bcrp1(−/−) and Mdr1a/b(−/−)Bcrp1(−/−) mice (n=3 per mouse type) and radiotracer metabolism was assessed in plasma and brain. Results Brain-to-plasma ratios of unchanged [11C]-1 were 4.8- and 10.3-fold higher in Mdr1a/b(−/−) and in Mdr1a/b(−/−)Bcrp1(−/−) mice, respectively, as compared to wild-type animals, but only modestly increased in Bcrp1(−/−) mice. [11C]-1 was rapidly metabolized in vivo giving rise to a polar radiometabolite which was taken up into brain tissue. Conclusion Our data suggest that [11C]-1 preferably interacts with P-gp rather than BCRP at the murine BBB which questions its reported in vitro BCRP selectivity. Consequently, [11C]-1 appears to be unsuitable as a PET tracer to map cerebral BCRP expression. PMID:20610168

  17. Crystal structure of (2S,4R)-ethyl 4-nitro-methyl-1-[(S)-1-phenyl-eth-yl]-6-sulfanyl-idene-piperidine-2-carboxyl-ate.

    PubMed

    Zárate, Araceli; Aparicio, David; Palillero, Angel; Mendoza, Angel

    2015-01-01

    In the title compound, C17H22N2O4S, a thio-piperidine derivative, the piperidine ring has an envelope conformation with the methyl-ene C atom opposite to the C=S bond as the flap. The nitro-methyl substituent is equatorial while the eth-oxy-carbonyl group is axial. The mean planes of the nitro-methyl group, the carb-oxy group and phenyl ring are inclined to the mean plane through the five planar atoms of the piperidine ring [maximum deviation = 0.070 (4) Å] by 56.8 (2), 83.8 (5) and 87.1 (2)°, respectively. There is an intra-molecular C-H⋯O hydrogen bond involving an H atom of the eth-oxy-carbonyl group and a nitro O atom. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains along [100]. The chains are linked by further C-H⋯O hydrogen bonds, forming corrugated layers lying parallel to (001). PMID:25705497

  18. Acetone-butanol Fermentation of Marine Macroalgae

    SciTech Connect

    Huesemann, Michael H.; Kuo, Li-Jung; Urquhart, Lindsay A.; Gill, Gary A.; Roesijadi, Guritno

    2012-03-01

    Mannitol and laminarin, which are present at high concentrations in the brown macroalga Saccharina spp., a type of kelp, are potential biochemical feedstocks for butanol production. To test their bioconversion potential, aqueous extracts of the kelp Saccharina spp., mannitol, and glucose (a product of laminarin hydrolysis) were subjected to acetone-butanol fermentation by Clostridium acetobutylicum (ATCC 824). Both mannitol and glucose were readily fermented. Mixed substrate fermentations with glucose and mannitol resulted in diauxic growth of C. acetobutylicum with glucose depletion preceding mannitol utilization. Fermentation of kelp extract exhibited triauxic growth, with an order of utilization of free glucose, mannitol, and bound glucose, presumably laminarin. The lag in laminarin utilization reflected the need for enzymatic hydrolysis of this polysaccharide into fermentable sugars. The butanol and total solvent yields were 0.12 g/g and 0.16 g/g, respectively, indicating that significant improvements are still needed to make industrial-scale acetone-butanol fermentations of seaweed economically feasible.

  19. Economic evaluation of the acetone - butanol fermentation

    SciTech Connect

    Lenz, T.G.; Morevra, A.R.

    1980-12-01

    The economics of producing acetone and 1-butanol via fermentation have been examined for a 45 X 10 to the power of 6 kg of solvents/year plant. For a molasses substrate, the total annual production costs were about $24.4 million vs. a total annual income of $36 million, with about $20 million total required capital. Molasses cost of about $24.4 million/year was critical to these economics. Liquid whey was next evaluated as an alternative feed. Whey feed saved about $11 million annually in feed costs and yielded about $7 million net additional annual revenues from protein sale. These primary differences gave an annual gross profit of about $15 million for the whey case and resulted in a discounted cash flow rate of return of 29%. It is concluded that waste based acetone-butanol production via fermentation deserves further attention in view of the attractive whey-based economics and the excellent potential of butanol as a fuel extender, especially for diesohol blending.

  20. Enzymology of acetone-butanol-isopropanol formation

    SciTech Connect

    Chen, Jiann-Shin.

    1992-01-01

    The long-term goal of the project is to understand the fundamental properties of biological solvent production. Our approach is to elucidate first the molecular properties of solvent-producing enzymes and then to apply to information gained from the enzymological study to investigate control mechanisms for the solvent-producing pathways and the expression of solvent-production genes. Our research primarily involves two strains of Clostridium beijerinckii: C. Beijerinckii NRRL B593 which produces isopropanol in addition to acetone, butanol, and ethanol, and C. beijerinckii NRRL B592 which produces acetone, butanol and ethanol, but not isopropanol. In more recent studies, we also included another solvent-producing organism, Bacillus macerans. Objectives for the reporting period were: to characterize the distinct types of alcohol dehydrogenase; to purify and characterize acetoacetyl-CoA-reacting enzymes; and to clone and sequence the gene encoding the primary/secondary alcohol dehydrogenase of C beijerinckii NRRL B593 and to search for the promoter region for solvent-production genes.

  1. Excellent acetone sensing properties of porous ZnO

    NASA Astrophysics Data System (ADS)

    Liu, Chang-Bai; Liu, Xing-Yi; Wang, Sheng-Lei

    2015-01-01

    Porous ZnO was obtained by hydrothermal method. The results of scanning electron microscope revealed the porous structure in the as-prepared materials. The acetone sensing test results of porous ZnO show that porous ZnO possesses excellent acetone gas sensing properties. The response is 35.5 at the optimum operating temperature of 320 °C to 100 ppm acetone. The response and recovery times to 50 ppm acetone are 2 s and 8 s, respectively. The lowest detecting limit to acetone is 0.25 ppm, and the response value is 3.8. Moreover, the sensors also exhibit excellent selectivity and long-time stability to acetone. Projected supported by the Project of Challenge Cup for College Students, China (Grant No. 450060497053).

  2. Apparatus and method for monitoring breath acetone and diabetic diagnostics

    DOEpatents

    Duan, Yixiang; Cao, Wenqing

    2008-08-26

    An apparatus and method for monitoring diabetes through breath acetone detection and quantitation employs a microplasma source in combination with a spectrometer. The microplasma source provides sufficient energy to produce excited acetone fragments from the breath gas that emit light. The emitted light is sent to the spectrometer, which generates an emission spectrum that is used to detect and quantify acetone in the breath gas.

  3. Stereoselective titanium-mediated aldol reactions of a chiral lactate-derived ethyl ketone with ketones.

    PubMed

    Alcoberro, Sandra; Gómez-Palomino, Alejandro; Solà, Ricard; Romea, Pedro; Urpí, Fèlix; Font-Bardia, Mercè

    2014-01-17

    Aldol reactions of titanium enolates of lactate-derived ethyl ketone 1 with other ketones proceed in a very efficient and stereocontrolled manner provided that a further equivalent of TiCl4 is added to the reacting mixture. The scope of these reactions encompasses simple ketones such as acetone or cyclohexanone as well as other ketones that contain potential chelating groups such as pyruvate esters or α- and β-hydroxy ketones. PMID:24372372

  4. S-(2-((2 prime -carbamoylethyl)amino)ethyl) phosphorothioate and related compounds as potential antiradiation agents

    SciTech Connect

    Carroll, F.I.; Gopinathan, M.B.; Philip, A. )

    1990-09-01

    A reinvestigation of the radiation protection activity of S-(2-((2{prime}-carbamylethyl)amino)ethyl) lithium hydrogen phosphorothioate (4a) revealed that this compound possessed good (70% protection at a dose of 600 mg/kg) activity. The thione and imino bioisosteres of 4, S-(2-(2{prime}-thiocarbamylethylamino)ethyl) lithium hydrogen phosphorothioate (13a) and S-(2-(2{prime}-amidinoethylamino)ethyl) phosphorothioic acid (18b) showed 100% protection at doses of 300 and 150 mg/kg, respectively. The N-methyl (4b) and tert-butyl (4c) analogues of amide 4a, the N-methyl (13b) analogue of the thioamide 13a, the N-methyl (18a) analogue of amidine (18b), and the cyclic amidine S-(2-((2{prime}-(4,5-dihydroimidozoyl)ethyl)amino)ethyl) lithium hydrogen phosphorothioate (21) all showed 80% protection at the highest dose tested.

  5. Dissociative electron attachment studies on acetone

    SciTech Connect

    Prabhudesai, Vaibhav S. Tadsare, Vishvesh; Ghosh, Sanat; Gope, Krishnendu; Davis, Daly; Krishnakumar, E.

    2014-10-28

    Dissociative electron attachment (DEA) to acetone is studied in terms of the absolute cross section for various fragment channels in the electron energy range of 0–20 eV. H{sup −} is found to be the most dominant fragment followed by O{sup −} and OH{sup −} with only one resonance peak between 8 and 9 eV. The DEA dynamics is studied by measuring the angular distribution and kinetic energy distribution of fragment anions using Velocity Slice Imaging technique. The kinetic energy and angular distribution of H{sup −} and O{sup −} fragments suggest a many body break-up for the lone resonance observed. The ab initio calculations show that electron is captured in the multi-centered anti-bonding molecular orbital which would lead to a many body break-up of the resonance.

  6. Reduction of acetone to isopropanol using producer gas fermenting microbes.

    PubMed

    Ramachandriya, Karthikeyan D; Wilkins, Mark R; Delorme, Marthah J M; Zhu, Xiaoguang; Kundiyana, Dimple K; Atiyeh, Hasan K; Huhnke, Raymond L

    2011-10-01

    Gasification-fermentation is an emerging technology for the conversion of lignocellulosic materials into biofuels and specialty chemicals. For effective utilization of producer gas by fermenting bacteria, tar compounds produced in the gasification process are often removed by wet scrubbing techniques using acetone. In a preliminary study using biomass generated producer gas scrubbed with acetone, an accumulation of acetone and subsequent isopropanol production was observed. The effect of 2 g/L acetone concentrations in the fermentation media on growth and product distributions was studied with "Clostridium ragsdalei," also known as Clostridium strain P11 or P11, and Clostridium carboxidivorans P7 or P7. The reduction of acetone to isopropanol was possible with "C. ragsdalei," but not with P7. In P11 this reaction occurred rapidly when acetone was added in the acidogenic phase, but was 2.5 times slower when added in the solventogenic phase. Acetone at concentrations of 2 g/L did not affect the growth of P7, but ethanol increased by 41% and acetic acid concentrations decreased by 79%. In the fermentations using P11, growth was unaffected and ethanol concentrations increased by 55% when acetone was added in the acidogenic phase. Acetic acid concentrations increased by 19% in both the treatments where acetone was added. Our observations indicate that P11 has a secondary alcohol dehydrogenase that enables it to reduce acetone to isopropanol, while P7 lacks this enzyme. P11 offers an opportunity for biological production of isopropanol from acetone reduction in the presence of gaseous substrates (CO, CO₂, and H₂). PMID:21557204

  7. Synthesis and properties of phosphono-derivatives of methyl stearate

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A series of phosphono-derivatives of methyl stearate (PhDMS) were synthesized from methyl oleate and dialkyl H-phosphonates (dialkyl-phosphites). The alkyl groups in the phosphonates were methyl, ethyl, and butyl. The reaction can be carried to 98+% completion with a radical initiator. It is possibl...

  8. Radical-initiated reaction of methyl linoleate with dialkyl phosphites

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The addition of dialkyl phosphite (methyl, ethyl and n-butyl) to methyl linoleate (MeLin) double bonds was investigated. The reaction proved to be more challenging than the analogous reaction with methyl oleate (MeOl), due to inhibition of the radical reaction by the bis-allylic hydrogens of MeLin a...

  9. In situ hydrogen, acetone, butanol, ethanol and microdiesel production by Clostridium acetobutylicum ATCC 824 from oleaginous fungal biomass.

    PubMed

    Hassan, Elhagag Ahmed; Abd-Alla, Mohamed Hemida; Bagy, Magdy Mohamed Khalil; Morsy, Fatthy Mohamed

    2015-08-01

    An in situ batch fermentation technique was employed for biohydrogen, acetone, butanol, ethanol and microdiesel production from oleaginous fungal biomass using the anaerobic fermentative bacterium Clostridium acetobutylicum ATCC 824. Oleaginous fungal Cunninghamella echinulata biomass which has ability to accumulate up to 71% cellular lipid was used as the substrate carbon source. The maximum cumulative hydrogen by C. acetobutylicum ATCC 824 from crude C. echinulata biomass was 260 ml H2 l(-1), hydrogen production efficiency was 0.32 mol H2 mole(-1) glucose and the hydrogen production rate was 5.2 ml H2 h(-1). Subsequently, the produced acids (acetic and butyric acids) during acidogenesis phase are re-utilized by ABE-producing clostridia and converted into acetone, butanol, and ethanol. The total ABE produced by C. acetobutylicum ATCC 824 during batch fermentation was 3.6 g l(-1) from crude fungal biomass including acetone (1.05 g l(-1)), butanol (2.19 g l(-1)) and ethanol (0.36 g l(-1)). C. acetobutylicum ATCC 824 has ability to produce lipolytic enzymes with a specific activity 5.59 U/mg protein to hydrolyze ester containing substrates. The lipolytic potential of C. acetobutylicum ATCC 824 was used as a biocatalyst for a lipase transesterification process using the produced ethanol from ABE fermentation for microdiesel production. The fatty acid ethyl esters (microdiesel) generated from the lipase transesterification of crude C. echinulata dry mass was analyzed by GC/MS as 15.4% of total FAEEs. The gross energy content of biohydrogen, acetone, butanol, ethanol and biodiesel generated through C. acetobutylicum fermentation from crude C. echinulata dry mass was 3113.14 kJ mol(-1). These results suggest a possibility of integrating biohydrogen, acetone, butanol and ethanol production technology by C. acetobutylicum with microdiesel production from crude C. echinulata dry mass and therefore improve the feasibility and commercialization of bioenergy production. PMID

  10. Effect of Cobalt Particle Size on Acetone Steam Reforming

    SciTech Connect

    Sun, Junming; Zhang, He; Yu, Ning; Davidson, Stephen D.; Wang, Yong

    2015-06-11

    Carbon-supported cobalt nanoparticles with different particle sizes were synthesized and characterized by complementary characterization techniques such as X-ray diffraction, N-2 sorption, acetone temperature-programmed desorption, transmission electron microscopy, and CO chemisorption. Using acetone steam reforming reaction as a probe reaction, we revealed a volcano-shape curve of the intrinsic activity (turnover frequency of acetone) and the CO2 selectivity as a function of the cobalt particle size with the highest activity and selectivity observed at a particle size of approximately 12.8nm. Our results indicate that the overall performance of acetone steam reforming is related to a combination of particle-size-dependent acetone decomposition, water dissociation, and the oxidation state of the cobalt nanoparticles.

  11. Theoretical studies of mechanisms of cycloaddition reaction between difluoromethylene carbene and acetone

    NASA Astrophysics Data System (ADS)

    Lu, Xiu Hui; Yu, Hai Bin; Wu, Wei Rong; Xu, Yue Hua

    Mechanisms of the cycloaddition reaction between singlet difluoromethylene carbene and acetone have been investigated with the second-order Møller-Plesset (MP2)/6-31G* method, including geometry optimization and vibrational analysis. Energies for the involved stationary points on the potential energy surface (PES) are corrected by zero-point energy (ZPE) and CCSD(T)/6-31G* single-point calculations. From the PES obtained with the CCSD(T)//MP2/6-31G* method for the cycloaddition reaction between singlet difluoromethylene carbene and acetone, it can be predicted that path B of reactions 2 and 3 should be two competitive leading channels of the cycloaddition reaction between difluoromethylene carbene and acetone. The former consists of two steps: (i) the two reactants first form a four-membered ring intermediate, INT2, which is a barrier-free exothermic reaction of 97.8 kJ/mol; (ii) the intermediate INT2 isomerizes to a four-membered product P2b via a transition state TS2b with an energy barrier of 24.9 kJ/mol, which results from the methyl group transfer. The latter proceeds in three steps: (i) the two reactants first form an intermediate, INT1c, through a barrier-free exothermic reaction of 199.4 kJ/mol; (ii) the intermediate INT1c further reacts with acetone to form a polycyclic intermediate, INT3, which is also a barrier-free exothermic reaction of 27.4 kJ/mol; and (iii) INT3 isomerizes to a polycyclic product P3 via a transition state TS3 with an energy barrier of 25.8 kJ/mol.

  12. Synthesis and characterization of Ni(II) and Zn(II) complexes of (furan-2-yl)methyl(2-(thiophen-2-yl)ethyl)dithiocarbamate (ftpedtc): X-ray structures of [Zn(ftpedtc)2(py)] and [Zn(ftpedtc)Cl(1,10-phen)

    NASA Astrophysics Data System (ADS)

    Jamuna Rani, Palanisamy; Thirumaran, Subbiah; Ciattini, Samuele

    2015-02-01

    Seven complexes of a new dithiocarbamate ligand (ftpedtc = (furan-2-yl)methyl(2-(thiophen-2-yl)ethyl)dithiocarbamate) namely [Ni(ftpedtc)2] (1), [Ni(ftpedtc)(NCS)(PPh3)] (2), [Ni(ftpedtc)(PPh3)2]ClO4 (3), [Zn(ftpedtc)2] (4), [Zn(ftpedtc)2(py)] (5), [Zn(ftpedtc)2(1,10-phen)] (6) and [Zn(ftpedtc)2(2,2‧-bipy] (7) have been prepared. The complexes were characterized by IR, UV-Vis and NMR (1H and 13C) spectroscopy. Single crystal X-ray structural analysis was carried out for complexes 5 and [Zn(ftpedtc)Cl(1,10-phen)] (8). Electronic spectral studies suggest square planar geometry for nickel complexes. The 13C NMR peaks of the group N13CS2 are found in all the cases, at around 205.0 ppm, which indicates the bidentate character of the dithiocarbamate ligand. X-ray structures of 5 and 8 show bidentate coordination by dithiocarbamate ligands and a distorted trigonal bipyramidal geometry for zinc, defined by NS4 and ClN2S2 donor sets, respectively. The packing in 8 involves π-π stacking interactions involving the 1,10-phenanthroline ring systems with the distance between ring centroids being 3.587 Å.

  13. SPECTROSCOPIC CHARACTERIZATION AND DETECTION OF ETHYL MERCAPTAN IN ORION

    SciTech Connect

    Kolesniková, L.; Alonso, J. L.; Daly, A. M.; Tercero, B.; Cernicharo, J.; Gordon, B. P.; Shipman, S. T. E-mail: jlalonso@qf.uva.es E-mail: terceromb@cab.inta-csic.es E-mail: brittany.gordon@ncf.edu

    2014-03-20

    New laboratory data of ethyl mercaptan, CH{sub 3}CH{sub 2}SH, in the millimeter- and submillimeter-wave domains (up to 880 GHz) provided very precise values of the spectroscopic constants that allowed the detection of gauche-CH{sub 3}CH{sub 2}SH toward Orion KL. This identification is supported by 77 unblended or slightly blended lines plus no missing transitions in the range 80-280 GHz. A detection of methyl mercaptan, CH{sub 3}SH, in the spectral survey of Orion KL is reported as well. Our column density results indicate that methyl mercaptan is ≅ 5 times more abundant than ethyl mercaptan in the hot core of Orion KL.

  14. Microwave Spectra and AB Initio Studies of the Ne-Acetone Complex

    NASA Astrophysics Data System (ADS)

    Gao, Jiao; Thomas, Javix; Xu, Yunjie; Jäger, Wolfgang

    2015-06-01

    Microwave spectra of the neon-acetone van der Waals complex were measured using a cavity-based molecular beam Fourier-transform microwave spectrometer in the region from 5 to 18 GHz. Both 20Ne and 22Ne containing isotopologues were studied and both c- and weaker a-type rotational transitions were observed. The transitions are split into multiplets due to the internal rotation of two methyl groups in acetone. Electronic structure calculations were done at the MP2 level of theory with the 6-311++g (2d, p) basis set for all atoms and the internal rotation barrier height of the methyl groups was determined to be about 2.8 kJ/mol. The ab initio rotational constants were the basis for our spectroscopic searches, but the multiplet structures and floppiness of the complex made the quantum number assignment very difficult. The assignment was finally achieved with the aid of constructing closed frequency loops and predicting internal rotation splittings using the XIAM code. Analyses of the spectra yielded rotational and centrifugal distortion constants, as well as internal rotation parameters, which were interpreted in terms of structure and internal dynamics of the complex. H. Hartwig and H. Dreizler, Z. Naturforsch. A 51, 923 (1996).

  15. Measuring breath acetone for monitoring fat loss: Review

    PubMed Central

    2015-01-01

    Objective Endogenous acetone production is a by‐product of the fat metabolism process. Because of its small size, acetone appears in exhaled breath. Historically, endogenous acetone has been measured in exhaled breath to monitor ketosis in healthy and diabetic subjects. Recently, breath acetone concentration (BrAce) has been shown to correlate with the rate of fat loss in healthy individuals. In this review, the measurement of breath acetone in healthy subjects is evaluated for its utility in predicting fat loss and its sensitivity to changes in physiologic parameters. Results BrAce can range from 1 ppm in healthy non‐dieting subjects to 1,250 ppm in diabetic ketoacidosis. A strong correlation exists between increased BrAce and the rate of fat loss. Multiple metabolic and respiratory factors affect the measurement of BrAce. BrAce is most affected by changes in the following factors (in descending order): dietary macronutrient composition, caloric restriction, exercise, pulmonary factors, and other assorted factors that increase fat metabolism or inhibit acetone metabolism. Pulmonary factors affecting acetone exchange in the lung should be controlled to optimize the breath sample for measurement. Conclusions When biologic factors are controlled, BrAce measurement provides a non‐invasive tool for monitoring the rate of fat loss in healthy subjects. PMID:26524104

  16. An Acetone Nanosensor For Non-invasive Diabetes Detection

    NASA Astrophysics Data System (ADS)

    Wang, L.; Yun, X.; Stanacevic, M.; Gouma, P. I.

    2009-05-01

    Diabetes is a most common disease worldwide. Acetone in exhaled breath is a known biomarker of Type- 1 diabetes. An exhaled breath analyzer has been developed with the potential to diagnose diabetes as a non-invasive alternative of the currently used blood-based diagnostics. This device utilizes a chemiresistor based on ferroelectric tungsten oxide nanoparticles and detects acetone selectively in breath-simulated media. Real-time monitoring of the acetone concentration is feasible, potentially making this detector a revolutionary, non- invasive, diabetes diagnostic tool.

  17. HEALTH AND ENVIRONMENTAL EFFECTS PROFILE FOR ACETONE CYANOHYDRIN

    EPA Science Inventory

    The Health and Environmental Effects Profile for acetone cyanohydrin was prepared by the Office of Health and Environmental Assessment, Environmental Criteria and Assessment Office, Cincinnati, OH for the Office of Solid Waste and Emergency Response to support listings of hazardo...

  18. Toward Portable Breath Acetone Analysis for Diabetes Detection

    PubMed Central

    Righettoni, Marco; Tricoli, Antonio

    2013-01-01

    Diabetes is a lifelong condition that may cause death and seriously affects the quality of life of a rapidly growing number of individuals. Acetone is a selective breath marker for diabetes that may contribute to the monitoring of related metabolic disorder and thus simplify the management of this illness. Here, the overall performance of Si-doped WO3 nanoparticles made by flame spray pyrolysis as portable acetone detectors is critically reviewed focusing on the requirements for medical diagnostic. The effect of flow rate, chamber volume and acetone dissociation within the measuring chamber are discussed with respect to the calibration of the sensor response. The challenges for the fabrication of portable breath acetone sensors based on chemo-resistive detectors are underlined indicating possible solutions and novel research directions. PMID:21828897

  19. Acetone sensor based on zinc oxide hexagonal tubes

    SciTech Connect

    Hastir, Anita Singh, Onkar Anand, Kanika Singh, Ravi Chand

    2014-04-24

    In this work hexagonal tubes of zinc oxide have been synthesized by co-precipitation method. For structural, morphological, elemental and optical analysis synthesized powders were characterized by using x-ray diffraction, field emission scanning microscope, EDX, UV-visible and FTIR techniques. For acetone sensing thick films of zinc oxide have been deposited on alumina substrate. The fabricated sensors exhibited maximum sensing response towards acetone vapour at an optimum operating temperature of 400°C.

  20. Extraction of defatted rice bran with subcritical aqueous acetone.

    PubMed

    Chiou, Tai-Ying; Neoh, Tze Loon; Kobayashi, Takashi; Adachi, Shuji

    2012-01-01

    Defatted rice bran extracts were obtained by subcritical treatment using aqueous acetone as extractant. Treatment with 40% (v/v) acetone at 230 °C for 5 min yielded an extract with the highest 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activity (0.274 mmol of ascorbic acid/g of bran), total carbohydrate (0.188 g/g of bran), protein (0.512 g/g of bran), and total phenolic contents (88.2 mg of gallic acid/g of bran). The effect of treatment temperature (70-230 °C) was investigated using 40% (v/v) acetone, and the extract under 230 °C treatment showed the highest levels of all the determinations described above. The extracts obtained with various concentrations of aqueous acetone were subjected to UV absorption spectra and HPLC analysis, and the results showed changes in composition and polarity. Antioxidative activity evaluated against oxidation of bulk linoleic acid of the extract obtained with 80% (v/v) acetone was higher than that not only of the extract from subcritical water treatment but also of that obtained 40% (v/v) acetone treatment. PMID:22878207

  1. Activation of Acetone and Other Simple Ketones in Anaerobic Bacteria.

    PubMed

    Heider, Johann; Schühle, Karola; Frey, Jasmin; Schink, Bernhard

    2016-01-01

    Acetone and other ketones are activated for subsequent degradation through carboxylation by many nitrate-reducing, phototrophic, and obligately aerobic bacteria. Acetone carboxylation leads to acetoacetate, which is subsequently activated to a thioester and degraded via thiolysis. Two different types of acetone carboxylases have been described, which require either 2 or 4 ATP equivalents as an energy supply for the carboxylation reaction. Both enzymes appear to combine acetone enolphosphate with carbonic phosphate to form acetoacetate. A similar but more complex enzyme is known to carboxylate the aromatic ketone acetophenone, a metabolic intermediate in anaerobic ethylbenzene metabolism in denitrifying bacteria, with simultaneous hydrolysis of 2 ATP to 2 ADP. Obligately anaerobic sulfate-reducing bacteria activate acetone to a four-carbon compound as well, but via a different process than bicarbonate- or CO2-dependent carboxylation. The present evidence indicates that either carbon monoxide or a formyl residue is used as a cosubstrate, and that the overall ATP expenditure of this pathway is substantially lower than in the known acetone carboxylase reactions. PMID:26958851

  2. Kinetics of thin filament activation probed by fluorescence of N-((2-(Iodoacetoxy)ethyl)-N-methyl)amino-7-nitrobenz-2-oxa-1, 3-diazole-labeled troponin I incorporated into skinned fibers of rabbit psoas muscle: implications for regulation of muscle contraction

    PubMed Central

    Brenner, B; Chalovich, JM

    1999-01-01

    Making use of troponin with fluorescently labeled troponin I subunit (N-((2-(iodoacetoxy)ethyl)-N-methyl)amino-7-nitrobenz-2-oxa-1, 3-diazole-troponin I, IANBD-TnI) that had previously been described in solution studies as a probe for thin filament activation (. Proc. Natl. Acad. Sci. 77:7209-7213), we present a new approach that allows the kinetics of thin filament activation to be studied in skinned muscle fibers. After the exchange of native troponin for fluorescently labeled troponin, the fluorescence intensity is sensitive to both changes in calcium concentration and actin attachment of cross-bridges in their strong binding states (. Biophys. J. 77:000-000). Imposing rapid changes in the fraction of strongly attached cross-bridges, e.g., by switching from isometric contraction to high-speed shortening, causes changes in thin filament activation at fixed Ca(2+) concentrations that can be followed by recording fluorescence intensity. Upon changing to high-speed shortening we observed small (<20%) changes in fluorescence that became faster at higher Ca(2+) concentrations. At all Ca(2+) concentrations, these changes are more than 10-fold faster than force redevelopment subsequent to the period of unloaded shortening. We interpret this as an indication that equilibration among different states of the thin filament is rapid and becomes faster as Ca(2+) is raised. Fast equilibration suggests that the rate constant of force redevelopment is not limited by changes in the activation level of thin filaments induced by the isotonic contraction before force redevelopment. Instead, our modeling shows that, in agreement with our previous proposal for the regulation of muscle contraction, a rapid and Ca(2+)-dependent equilibration among different states of the thin filament can fully account for the Ca(2+) dependence of force redevelopment and the fluorescence changes described in this study. PMID:10545369

  3. Selecting ethanol as a model organic solvent in radiation chemistry—I. Radiolysis of acetone-ethanol system

    NASA Astrophysics Data System (ADS)

    Haofang, Jin; Jilan, Wu; Xianming, Pan; Xujia, Zhang

    1996-04-01

    Radiolysis of acetone-ethanol solution [Zhang, Wu and Zhou (1994) Radiat. Phys. Chem.43, 335] has been further studied in this work. The dependences of G values of the final γ radiolytic products such as H 2, 2,3-butanediol and acetaldehyde on acetone concentrations in liquid ethanol were obtained. New information was provided that except the detected new product 2-methyl-2,3-butanedio (Zhang et al., 1994), another new final product isopropanol was also found and material balance between intermediates and major final products was obtained. In addition, a ratio of rate constants k(e s- + CH 3CHO)/ k(e s- + CH 3COCH 3) = 0.96 was calculated by computer simulation, which is in good agreement with the result obtained from pulse radiolysis experiments [Milinchuk and Tupikov (1989) Organic Radiation Chemistry Handbook].

  4. Quantitative Clinical Diagnostic Analysis of Acetone in Human Blood by HPLC: A Metabolomic Search for Acetone as Indicator

    PubMed Central

    Akgul Kalkan, Esin; Sahiner, Mehtap; Ulker Cakir, Dilek; Alpaslan, Duygu; Yilmaz, Selehattin

    2016-01-01

    Using high-performance liquid chromatography (HPLC) and 2,4-dinitrophenylhydrazine (2,4-DNPH) as a derivatizing reagent, an analytical method was developed for the quantitative determination of acetone in human blood. The determination was carried out at 365 nm using an ultraviolet-visible (UV-Vis) diode array detector (DAD). For acetone as its 2,4-dinitrophenylhydrazone derivative, a good separation was achieved with a ThermoAcclaim C18 column (15 cm × 4.6 mm × 3 μm) at retention time (tR) 12.10 min and flowrate of 1 mL min−1 using a (methanol/acetonitrile) water elution gradient. The methodology is simple, rapid, sensitive, and of low cost, exhibits good reproducibility, and allows the analysis of acetone in biological fluids. A calibration curve was obtained for acetone using its standard solutions in acetonitrile. Quantitative analysis of acetone in human blood was successfully carried out using this calibration graph. The applied method was validated in parameters of linearity, limit of detection and quantification, accuracy, and precision. We also present acetone as a useful tool for the HPLC-based metabolomic investigation of endogenous metabolism and quantitative clinical diagnostic analysis. PMID:27298750

  5. Acetone production with metabolically engineered strains of Acetobacterium woodii.

    PubMed

    Hoffmeister, Sabrina; Gerdom, Marzena; Bengelsdorf, Frank R; Linder, Sonja; Flüchter, Sebastian; Öztürk, Hatice; Blümke, Wilfried; May, Antje; Fischer, Ralf-Jörg; Bahl, Hubert; Dürre, Peter

    2016-07-01

    Expected depletion of oil and fossil resources urges the development of new alternative routes for the production of bulk chemicals and fuels beyond petroleum resources. In this study, the clostridial acetone pathway was used for the formation of acetone in the acetogenic bacterium Acetobacterium woodii. The acetone production operon (APO) containing the genes thlA (encoding thiolase A), ctfA/ctfB (encoding CoA transferase), and adc (encoding acetoacetate decarboxylase) from Clostridium acetobutylicum were cloned under the control of the thlA promoter into four vectors having different replicons for Gram-positives (pIP404, pBP1, pCB102, and pCD6). Stable replication was observed for all constructs. A. woodii [pJIR_actthlA] achieved the maximal acetone concentration under autotrophic conditions (15.2±3.4mM). Promoter sequences of the genes ackA from A. woodii and pta-ack from C. ljungdahlii were determined by primer extension (PEX) and cloned upstream of the APO. The highest acetone production in recombinant A. woodii cells was achieved using the promoters PthlA and Ppta-ack. Batch fermentations using A. woodii [pMTL84151_actthlA] in a bioreactor revealed that acetate concentration had an effect on the acetone production, due to the high Km value of the CoA transferase. In order to establish consistent acetate concentration within the bioreactor and to increase biomass, a continuous fermentation process for A. woodii was developed. Thus, acetone productivity of the strain A. woodii [pMTL84151_actthlA] was increased from 1.2mgL(-1)h(-1) in bottle fermentation to 26.4mgL(-1)h(-1) in continuous gas fermentation. PMID:26971669

  6. Acetone in the atmosphere: Distribution, sources, and sinks

    NASA Technical Reports Server (NTRS)

    Singh, H. B.; O'Hara, D.; Herlth, D.; Sachse, W.; Blake, D. R.; Bradshaw, J. D.; Kanakidou, M.; Crutzen, P. J.

    1994-01-01

    Acetone (CH3COCH3) was found to be the dominant nonmethane organic species present in the atmosphere sampled primarily over eastern Canada (0-6 km, 35 deg-65 deg N) during ABLE3B (July to August 1990). A concentration range of 357 to 2310 ppt (= 10(exp -12) v/v) with a mean value of 1140 +/- 413 ppt was measured. Under extremely clean conditions, generally involving Arctic flows, lowest (background) mixing ratios of 550 +/- 100 ppt were present in much of the troposphere studied. Correlations between atmospheric mixing ratios of acetone and select species such as C2H2, CO, C3H8, C2Cl4 and isoprene provided important clues to its possible sources and to the causes of its atmospheric variability. Biomass burning as a source of acetone has been identified for the first time. By using atmospheric data and three-dimensional photochemical models, a global acetone source of 40-60 Tg (= 10(exp 12) g)/yr is estimated to be present. Secondary formation from the atmospheric oxidation of precursor hydrocarbons (principally propane, isobutane, and isobutene) provides the single largest source (51%). The remainder is attributable to biomass burning (26%), direct biogenic emissions (21%), and primary anthropogenic emissions (3%). Atmospheric removal of acetone is estimated to be due to photolysis (64%), reaction with OH radicals (24%), and deposition (12%). Model calculations also suggest that acetone photolysis contributed significantly to PAN formation (100-200 ppt) in the middle and upper troposphere of the sampled region and may be important globally. While the source-sink equation appears to be roughly balanced, much more atmospheric and source data, especially from the southern hemisphere, are needed to reliably quantify the atmospheric budget of acetone.

  7. METHYL KETONE METABOLISM IN HYDROCARBON-UTILIZING MYCOBACTERIA

    PubMed Central

    Lukins, H. B.; Foster, J. W.

    1963-01-01

    Lukins, H. B. (University of Texas, Austin) and J. W. Foster. Methyl ketone metabolism in hydrocarbon-utilizing mycobacteria. J. Bacteriol. 85: 1074–1087. 1963.—Species of Mycobacterium especially M. smegmatis 422, produced the homologous methyl ketones during the oxidation of propane, n-butane, n-pentane, or n-hexane. A carrier-trapping experiment demonstrated the formation of 2-undecanone, as well as 1,11-undecanedioic acid, during the oxidation of undecane-1-C14. Aliphatic alkane-utilizing mycobacteria were able to grow at the expense of several aliphatic methyl ketones as sole sources of carbon. Other ketones which did not support growth were oxidized by resting bacterial suspensions. M. smegmatis 422 cells grown on propane or acetone were simultaneously adapted to oxidize both substrates, as well as n-propanol. n-Propanol cells were unadapted to propane or acetone. Acetone produced from propane in a medium enriched in D2O contained a negligible quantity of D, presumably eliminating propylene as an intermediate in the oxidation. Cells grown at the expense of alkanes or methyl ketones in the presence of O218 had a higher content of O18 than did cells grown on terminally oxidized compounds, e.g., primary alcohols or fatty acids. An oxygenase reaction is postulated for the attack on methyl ketones. Acetol was isolated and characterized as an oxidation product of acetone by M. smegmatis 422. Acetol-grown cells had a higher O18 content than did n-propanol cells, and its utilization appears to involve at least one oxygenase reaction. Acetol produced from acetone in the presence of O218 was not enriched in the isotope, indicating the occurrence of exchange reactions or of oxygenation reactions at a later stage in the assimilation of acetone and acetol. PMID:14043998

  8. Sensor gas analyzer for acetone determination in expired air

    NASA Astrophysics Data System (ADS)

    Baranov, Vitaly V.

    2001-05-01

    Diseases and changes in the way of life change the concentration and composition of the expired air. Our adaptable gas analyzer is intended for the selective analysis of expired air and can be adapted for the solution of current diagnostic and analytical tasks by the user (a physician or a patient). Having analyzed the existing trends in the development of noninvasive diagnostics we have chosen the method of noninvasive acetone detection in expired air, where the acetone concentration correlates with blood and urine glucose concentrations. The appearance of acetone in expired air is indicative of disorders that may be caused not only by diabetes but also be wrong diet, incorrect sportsmen training etc. To control the disorders one should know the acetone concentration in the human body. This knowledge allows one to judge upon the state of the patient, choose a correct diet that will not cause damage to the patient's health, determine sportsmen training efficiency and results and solve the artificial pancreas problem. Our device provide highly accurate analysis, rapid diagnostics and authentic acetone quantification in the patient's body at any time aimed at prediction of the patient's state and assessing the efficiency of the therapy used. Clinical implementation of the device will improve the health and save lives of many thousands of diabetes sufferers.

  9. Nitrate-Dependent Degradation of Acetone by Alicycliphilus and Paracoccus Strains and Comparison of Acetone Carboxylase Enzymes ▿

    PubMed Central

    Dullius, Carlos Henrique; Chen, Ching-Yuan; Schink, Bernhard

    2011-01-01

    A novel acetone-degrading, nitrate-reducing bacterium, strain KN Bun08, was isolated from an enrichment culture with butanone and nitrate as the sole sources of carbon and energy. The cells were motile short rods, 0.5 to 1 by 1 to 2 μm in size, which gave Gram-positive staining results in the exponential growth phase and Gram-negative staining results in the stationary-growth phase. Based on 16S rRNA gene sequence analysis, the isolate was assigned to the genus Alicycliphilus. Besides butanone and acetone, the strain used numerous fatty acids as substrates. An ATP-dependent acetone-carboxylating enzyme was enriched from cell extracts of this bacterium and of Alicycliphilus denitrificans K601T by two subsequent DEAE Sepharose column procedures. For comparison, acetone carboxylases were enriched from two additional nitrate-reducing bacterial species, Paracoccus denitrificans and P. pantotrophus. The products of the carboxylase reaction were acetoacetate and AMP rather than ADP. Sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) analysis of cell extracts and of the various enzyme preparations revealed bands corresponding to molecular masses of 85, 78, and 20 kDa, suggesting similarities to the acetone carboxylase enzymes described in detail for the aerobic bacterium Xanthobacter autotrophicus strain Py2 (85.3, 78.3, and 19.6 kDa) and the phototrophic bacterium Rhodobacter capsulatus. Protein bands were excised and compared by mass spectrometry with those of acetone carboxylases of aerobic bacteria. The results document the finding that the nitrate-reducing bacteria studied here use acetone-carboxylating enzymes similar to those of aerobic and phototrophic bacteria. PMID:21841031

  10. 21 CFR 73.345 - Paprika oleoresin.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... L.) by extraction, using any one or a combination of the following solvents: Acetone Ethyl alcohol Ethylene dichloride Hexane Isopropyl alcohol Methyl alcohol Methylene chloride Trichloroethylene...

  11. 21 CFR 73.345 - Paprika oleoresin.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... L.) by extraction, using any one or a combination of the following solvents: Acetone Ethyl alcohol Ethylene dichloride Hexane Isopropyl alcohol Methyl alcohol Methylene chloride Trichloroethylene...

  12. 21 CFR 73.345 - Paprika oleoresin.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... L.) by extraction, using any one or a combination of the following solvents: Acetone Ethyl alcohol Ethylene dichloride Hexane Isopropyl alcohol Methyl alcohol Methylene chloride Trichloroethylene...

  13. 21 CFR 73.345 - Paprika oleoresin.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... L.) by extraction, using any one or a combination of the following solvents: Acetone Ethyl alcohol Ethylene dichloride Hexane Isopropyl alcohol Methyl alcohol Methylene chloride Trichloroethylene...

  14. 21 CFR 73.345 - Paprika oleoresin.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... L.) by extraction, using any one or a combination of the following solvents: Acetone Ethyl alcohol Ethylene dichloride Hexane Isopropyl alcohol Methyl alcohol Methylene chloride Trichloroethylene...

  15. Isopropanol and acetone induces vinyl chloride degradation in Rhodococcus rhodochrous.

    PubMed

    Kuntz, Robin L; Brown, Lewis R; Zappi, Mark E; French, W Todd

    2003-11-01

    In situ bioremediation of vinyl chloride (VC)-contaminated waste sites requires a microorganism capable of degrading VC. While propane will induce an oxygenase to accomplish this goal, its use as a primary substrate in bioremediation is complicated by its flammability and low water solubility. This study demonstrates that two degradation products of propane, isoproponal and acetone, can induce the enzymes in Rhodococcus rhodochrous that degrade VC. Additionally, a reasonable number of cells for bioremediation can be grown on conventional solid bacteriological media (nutrient agar, tryptic soy agar, plate count agar) in an average microbiological laboratory and then induced to produce the necessary enzymes by incubation of a resting cell suspension with isopropanol or acetone. Since acetone is more volatile than isopropanol and has other undesirable characteristics, isopropanol is the inducer of choice. It offers a non-toxic, water-soluble, relatively inexpensive alternative to propane for in situ bioremediation of waste sites contaminated with VC. PMID:14605909

  16. Is interstellar acetone produced by ion-molecule chemistry?

    NASA Astrophysics Data System (ADS)

    Herbst, Eric; Giles, Kevin; Smith, David

    1990-08-01

    The rate coefficient for the ion-molecule radiative association reaction CH3(+) + CH3CHO - (CH3)2CHO(+) has bee calculated in the range 10-300 K with the phase-space techique and the aid of a laboratory measurement of the analogous three-body association at room temperature. It has been suggested by Combes et al. (1987) that this reaction followed by dissociative recombination is responsible for the observed abundance of acetone (CH3COCH3) in Sgr B2. However, it is shown here that the radiative association reaction is probably too slow even at 10 K to lead to the observed abundance of acetone in this source. The question of how acetone is produced in Sgr B2 is thus still unanswered.

  17. Acetone Powder From Dormant Seeds of Ricinus communis L

    NASA Astrophysics Data System (ADS)

    Cavalcanti, Elisa D. C.; Maciel, Fábio M.; Villeneuve, Pierre; Lago, Regina C. A.; Machado, Olga L. T.; Freire, Denise M. G.

    The influence of several factors on the hydrolytic activity of lipase, present in the acetone powder from dormant castor seeds (Ricinus communis) was evaluated. The enzyme showed a marked specificity for short-chain substrates. The best reaction conditions were an acid medium, Triton X-100 as the emulsifying agent and a temperature of 30°C. The lipase activity of the acetone powder of different castor oil genotypes showed great variability and storage stability of up to 90%. The toxicology analysis of the acetone powder from genotype Nordestina BRS 149 showed a higher ricin (toxic component) content, a lower 2S albumin (allergenic compound) content, and similar allergenic potential compared with untreated seeds.

  18. Fragrance material review on 2-ethyl-1-hexanol.

    PubMed

    McGinty, D; Scognamiglio, J; Letizia, C S; Api, A M

    2010-07-01

    A summary of the safety data available for 2-ethyl-1-hexanol when used as a fragrance ingredient is presented. 2-Ethyl-1-hexanol is a member of the fragrance structural group branched chain saturated alcohols in which the common characteristic structural element is one hydroxyl group per molecule, and a C(4) to C(12) carbon chain with one or several methyl side chains. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. A safety assessment of the entire branched chain saturated alcohol group will be published simultaneously with this document; please refer to Belsito et al. (2010) for an overall assessment of the safe use of this material and all other branched chain saturated alcohols in fragrances. PMID:20659633

  19. Fragrance material review on 2-ethyl-1-butanol.

    PubMed

    McGinty, D; Letizia, C S; Api, A M

    2010-07-01

    A toxicologic and dermatologic review of 2-ethyl-1-butanol when used as a fragrance ingredient is presented. 2-Ethyl-1-butanol is a member of the fragrance structural group branched chain saturated alcohols. The common characteristic structural elements of the alcohols with saturated branched chain are one hydroxyl group per molecule, and a C(4)-C(12) carbon chain with one or several methyl side chains. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. A safety assessment of the entire branched chain saturated alcohol group will be published simultaneously with this document; please refer to Belsito et al. (2010) for an overall assessment of the safe use of this material and all other branched chain saturated alcohols in fragrances. PMID:20659644

  20. Photooxidation of methyl sulfide, ethyl sulfide, and methanethiol

    SciTech Connect

    Grosjean, D.

    1984-06-01

    Products of sunlight-irradiated mixtures of oxides of nitrogen and alkyl sulfides (RSR, R = CH/sub 3/, C/sub 2/H/sub 5/) and methanethiol (CH/sub 3/SH) in air include formaldehyde (R = CH/sub 3/), acetaldehyde and PAN (R = C/sub 2/H/sub 5/), sulfur dioxide, and alkyl nitrates (RONO/sub 2/) as well as particulate alkanesulfonic acids (RSO/sub 2/OH) and inorganic sulfate. The nature and yields of gaseous and particulate products are discussed in terms of OH-initiated reaction pathways, including C-S bond scission, and subsequent reactions of alkythiyl radicals (RS), including those leading to photolabile RSNO and stable RSNO/sub 2/ products for which indirect evidence is presented. SO/sub 2/ yields are found to vary according to the relative importance of the competing pathways RS + O/sub 2/ (a) and RS + NO/sub 2/ (b), for which a ratio k/sub b/ / k/sub a/ approx. 2 x 10/sup 6/ is derived from data for irradiated RSR-NO/sub x/, RSH-Cl/sub 2/, and RSH-Cl/sub 2/-NO/sub 2/ mixtures.

  1. 40 CFR 799.2700 - Methyl ethyl ketoxime.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... toxicity of polycyclic aromatic hydrocarbons in mice.” “Cancer Research.” 39:3471-3475. (1979). (5) Pederson, T. and Peters, H. “Proposal for classification of oocytes and follicles in the mouse...

  2. 40 CFR 799.2700 - Methyl ethyl ketoxime.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... toxicity of polycyclic aromatic hydrocarbons in mice.” “Cancer Research.” 39:3471-3475. (1979). (5) Pederson, T. and Peters, H. “Proposal for classification of oocytes and follicles in the mouse...

  3. 21 CFR 172.872 - Methyl ethyl cellulose.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... the dry sample. (2) The viscosity of an aqueous solution, 2.5 grams of the material in 100 milliliters of water, at 20 °C, is 20 to 60 centipoises. (3) The ash content on a dry basis has a maximum of...

  4. 21 CFR 172.872 - Methyl ethyl cellulose.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... the dry sample. (2) The viscosity of an aqueous solution, 2.5 grams of the material in 100 milliliters of water, at 20 °C, is 20 to 60 centipoises. (3) The ash content on a dry basis has a maximum of...

  5. 21 CFR 172.872 - Methyl ethyl cellulose.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... not more than 19 percent, calculated as OC2H5, both measured on the dry sample. (2) The viscosity of an aqueous solution, 2.5 grams of the material in 100 milliliters of water, at 20 °C, is 20 to...

  6. NTP technical report on the toxicity studies of Methyl Ethyl Ketone Peroxide (CAS No. 1338-23-4) in Dimethyl Phthalate (CAS No. 131-11-3) (45:55) Administered Topically in F344/N Rats and B6C3F1 Mice.

    PubMed

    Zeiger, Errol

    1993-02-01

    Methyl ethyl ketone peroxide (MEKP) is an unstable organic peroxide used in the manufacture of acrylic resins, as a hardening agent for fiberglass-reinforced plastics, and as a curing agent for unsaturated polyester resins. It is commercially available as a 40% to 60% solution in dimethyl phthalate (DMP). Because exposure to MEKP is typically through dermal contact, 2-week and 13-week toxicity studies were conducted by topical application of MEKP in DMP (45:55 w/w) to the clipped dorsal region of male and female Fischer 344/N rats and mice. Animals were evaluated for histopathology and for reproductive endpoints. In vitro genetic toxicity studies of MEKP included assessments of mutagenicity in Salmonella typhimurium and in mouse lymphoma L5178Y cells and analysis of chromosomal aberrations and sister chromatid exchanges in Chinese hamster ovary cells. In addition, the peripheral blood of mice from the 13-week study was evaluated in the micronucleus assay. In the 2-week studies, groups of 5 animals of each species and sex were administered MEKP in DMP for 5 days per week at doses of 50.6, 101.3, 202.5, 405, and 810 mg/kg body weight per day for rats and 112.5, 225, 450, 900, and 1800 mg/kg body weight per day for mice. Control groups received DMP or no treatment. No rats died during the studies, but at least 1 mouse in each group receiving MEKP died. Body weight gains of rats decreased with increasing doses of MEKP; body weight gains of mice were not affected by treatment. The primary effects of topical administration of MEKP in both rats and mice were an extensive coagulative necrosis of the epidermis and dermis, variable degrees of inflammation of the adnexa, and epidermal regeneration and hyperplasia at the application site. Lesions considered secondary to the dermal lesions included increased hematopoiesis in the spleen in rats and mice and increased myeloid hyperplasia of the bone marrow in mice, primarily at the higher doses. Mice showed a marked, dose

  7. Specific Anion Effects on the Kinetics of Iodination of Acetone.

    PubMed

    Lo Nostro, Pierandrea; Mazzini, Virginia; Ninham, Barry W; Ambrosi, Moira; Dei, Luigi; Baglioni, Piero

    2016-08-18

    Specific ion effects on the kinetics of iodination of acetone in an acidic medium are investigated by UV/Vis spectrophotometry as a function of nature of the acid and temperature. The results indicate that the order of the reaction with respect to acetone is practically unaffected by the composition of the acid while the value of the mixed constant k1 K increases according to the sequence HBr

  8. Deuterium Exchange in Ethyl Acetoacetate: An Undergraduate GC-MS [Gas Chromatography-Mass Spectroscopy] Experiment

    ERIC Educational Resources Information Center

    Heinson, C. D.; Williams, J. M.; Tinnerman, W. N.; Malloy, T. B.

    2005-01-01

    The role of ethanol O-d in nullifying the deuterolysis may be demonstrated by determining that transesterification of methyl acetoacetate of the ethyl ester occurs as well as deuterium exchange of the five acetoacetate hydrogens. The significant acidity of the methylene protons in the acetoacetate group, the efficacy of base catalysis, the role of…

  9. Detection of interstellar ethyl cyanide

    NASA Technical Reports Server (NTRS)

    Johnson, D. R.; Lovas, F. J.; Gottlieb, C. A.; Gottlieb, E. W.; Litvak, M. M.; Thaddeus, P.; Guelin, M.

    1977-01-01

    Twenty-four millimeter-wave emission lines of ethyl cyanide (CH3CH2CN) have been detected in the Orion Nebula (OMC-1) and seven in Sgr B2. To derive precise radial velocities from the astronomical data, a laboratory measurement of the rotational spectrum of ethyl cyanide has been made at frequencies above 41 GHz. In OMC-1, the rotational temperature of ethyl cyanide is 90 K (in good agreement with other molecules), the local-standard-of-rest radial velocity is 4.5 + or - 1.0 km/s (versus 8.5 km/s for most molecules), and the column density is 1.8 by 10 to the 14th power per sq cm (a surprisingly high figure for a complicated molecule). The high abundance of ethyl cyanide in the Orion Nebula suggests that ethane and perhaps larger saturated hydrocarbons may be common constituents of molecular clouds and have escaped detection only because they are nonpolar or only weakly polar.

  10. S-Ethyl dipropylthiocarbamate (EPTC)

    Integrated Risk Information System (IRIS)

    S - Ethyl dipropylthiocarbamate ( EPTC ) ; CASRN 759 - 94 - 4 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessme

  11. Adsorption of doxorubicin on poly(methyl methacrylate)-chitosan-heparin-coated activated carbon beads.

    PubMed

    Miao, Jianjun; Zhang, Fuming; Takieddin, Majde; Mousa, Shaker; Linhardt, Robert J

    2012-03-01

    Extracorporeal filter cartridges, filled with an activated carbon bead (ACB) adsorbent, have been used for removal of overdosed cancer drugs from the blood. Coatings on adsorbent matrices, poly(methyl methacrylate) (PMMA)/activated carbon bead and PMMA/chitosan/heparin/ACB composites, were tested to improve their biocompatibility and blood compatibility. PMMA coating on ACBs was accomplished in a straightforward manner using a PMMA solution in ethyl acetate. A one-step hybrid coating of ACBs with PMMA-anticoagulant heparin required the use of acetone and water co-solvents. Multilayer coatings with three components, PMMA, chitosan, and heparin, involved three steps: PMMA was first coated on ACBs; chitosan was then coated on the PMMA-coated surface; and finally, heparin was covalently attached to the chitosan coating. Surface morphologies were studied by scanning electron microscopy. X-ray photoelectron spectroscopy confirmed the -SO(3)(-) group. Adsorption, of a chemotherapy drug (doxorubicin) from both water and phosphate-buffered saline, by the coated ACBs was examined. The adsorption isotherm curves were fitted using the Freundlich model. The current adsorption system might find potential applications in the removal of high-dose regional chemotherapy drugs while maintaining high efficiency, biocompatibility, and blood compatibility. PMID:22313019

  12. Catalyst-free ethyl biodiesel production from rice bran under subcritical condition

    NASA Astrophysics Data System (ADS)

    Zullaikah, Siti; Afifudin, Riza; Amalia, Rizky

    2015-12-01

    In-situ ethyl biodiesel production from rice bran under subcritical water and ethanol with no catalyst was employed. This process is environmentally friendly and is very flexible in term of feedstock utilization since it can handle relatively high moisture and free fatty acids (FFAs) contents. In addition, the alcohol, i.e. bioethanol, is a non-toxic, biodegradable, and green raw material when produced from non-edible biomass residues, leading to a 100% renewable biodiesel. The fatty acid ethyl esters (FAEEs, ethyl biodiesel) are better than fatty acid methyl esters (FAMEs, methyl biodiesel) in terms of fuel properties, including cetane number, oxidation stability and cold flow properties. The influences of the operating variables such as reaction time (1 - 10 h), ethanol concentration (12.5 - 87.5%), and pressurizing gas (N2 and CO2) on the ethyl biodiesel yield and purity have been investigated systematically while the temperature and pressure were kept constant at 200 °C and 40 bar. The optimum results were obtained at 5 h reaction time and 75% ethanol concentration using CO2 as compressing gas. Ethyl biodiesel yield and purity of 58.78% and 61.35%, respectively, were obtained using rice bran with initial FFAs content of 37.64%. FFAs level was reduced to 14.22% with crude ethyl biodiesel recovery of 95.98%. Increasing the reaction time up to 10 h only increased the yield and purity by only about 3%. Under N2 atmosphere and at the same operating conditions (5h and 75% ethanol), ethyl biodiesel yield and purity decreased to 54.63% and 58.07%, respectively, while FFAs level was increased to 17.93% and crude ethyl biodiesel recovery decreased to 87.32%.

  13. Photo-catalytic oxidation of acetone on a TiO2 powder: An in situ FTIR investigation

    SciTech Connect

    Szanyi, Janos; Kwak, Ja Hun

    2015-09-01

    In situ transmission infrared spectroscopy was used to investigate the photo-oxidation of acetone on a commercial, oxidized TiO2 (P25) powder catalyst under UV irradiation at ambient temperature, in the absence and presence of gas phase O2. The photochemistry of a number of organic molecules (1-butanone, methanol and acetic acid,) under the same conditions was also studied in order to identify reaction intermediates and products formed in the photo-oxidation of acetone. Under anaerobic conditions (in the absence of gas phase oxygen) limited extent of photo-oxidation of acetone took place on the oxidized TiO2 sample. In the presence of O2 in the gas phase, however, acetone was completely converted to acetates and formates, and ultimately CO2. The initial step in the sequence of photo-induced reactions is the ejection of a methyl radical, resulting in the formation of surface acetates (from the acetyl group) and formates (from the methyl radicals). Acetate ions are also converted to formates, that, in turn, photo-oxidized to CO2. Under the experimental conditions applied the accumulation of carbonates and bicarbonates were observed on the TiO2 surface as the photo-oxidation of acetone proceeded (this was also observed during the course of photo-oxidation of all the other organics studied here). When the initial radical ejection step produced hydrocarbons containing more than one C atoms (as in the case in 2-butanone and mesytil oxide), the formation of aldehydes on the catalyst surface was also observed as a result of secondary reactions. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. JHK also acknowledges the support of this work by the 2014 Research Fund of UNIST (Ulsan National Institute of Science and Technology, Ulsan, Korea). The authors thank M

  14. NASOPHARYNGEAL CONCENTRATIONS IN THE HUMAN VOLUNTEER BREATHING ACETONE

    EPA Science Inventory

    In an effort to examine the absorption of a common chemical into the nasopharyngeal region in humans, a 57 year old male volunteer inhaled uniformly labeled 13C-acetone at 1.4 ppm for 30 min while performing different breathing maneuvers; nose inhale, nose exhale (NINE); mouth ...

  15. [Death after explosion of an "empty" acetone barrel].

    PubMed

    Preuss-Wössner, Johanna; Gerling, Ivana

    2013-01-01

    Inappropriate disposal of (hazardous) waste material led to an explosion of an acetone-air mixture in a metal barrel. The lid was blown off and caused blunt traumatization with fatal exsanguination. The case furnishes information relevant for the practical teaching of forensic knowledge and the indicated consultation of medico-legal experts already at scene. PMID:24358622

  16. [Detection and determination of acetone using semiconductor sensors].

    PubMed

    Reichel, J; Seyffarth, T; Guth, U; Möbius, H H; Göckeritz, D

    1989-10-01

    Investigations to examine not only the factors of influence on evaluation of acetone by self-prepared semiconductor gas sensors, but also to prove analytical properties, were carried out using different tools. A sensor temperature of 600 degrees C and a carrier gas flow-rate of 5 l/h were found to be suitable conditions for the measurement of flow-injection apparatus. The determination of 1 microliter-samples of aqueous solutions containing 1-700 g of acetone/l yielded deviations of 4 to 33%. Using a head space method, the working temperature of 370 degrees C led to a maximum sensor response, the detection limit ranged from 37.5 to 50 mg of acetone/l. After quantifying 5 microliters-sample solutions of 40-600 mg/l, results with an accuracy of 1 to 36% were obtained. The method showed the possibility of distinguishing concentrations of acetone below and above 40 mg/l according to physiological and pathological urinary values. The tests carried out on 100 human urine samples provide a good agreement with the Legal reference method for samples containing physiological or strong pathological amounts of ketone bodies, but not for those including traces and small amounts. False-positive results might be caused by a possible presence of ethanol in urine. PMID:2616614

  17. A fully integrated standalone portable cavity ringdown breath acetone analyzer

    NASA Astrophysics Data System (ADS)

    Sun, Meixiu; Jiang, Chenyu; Gong, Zhiyong; Zhao, Xiaomeng; Chen, Zhuying; Wang, Zhennan; Kang, Meiling; Li, Yingxin; Wang, Chuji

    2015-09-01

    Breath analysis is a promising new technique for nonintrusive disease diagnosis and metabolic status monitoring. One challenging issue in using a breath biomarker for potential particular disease screening is to find a quantitative relationship between the concentration of the breath biomarker and clinical diagnostic parameters of the specific disease. In order to address this issue, we need a new instrument that is capable of conducting real-time, online breath analysis with high data throughput, so that a large scale of clinical test (more subjects) can be achieved in a short period of time. In this work, we report a fully integrated, standalone, portable analyzer based on the cavity ringdown spectroscopy technique for near-real time, online breath acetone measurements. The performance of the portable analyzer in measurements of breath acetone was interrogated and validated by using the certificated gas chromatography-mass spectrometry. The results show that this new analyzer is useful for reliable online (online introduction of a breath sample without pre-treatment) breath acetone analysis with high sensitivity (57 ppb) and high data throughput (one data per second). Subsequently, the validated breath analyzer was employed for acetone measurements in 119 human subjects under various situations. The instrument design, packaging, specifications, and future improvements were also described. From an optical ringdown cavity operated by the lab-set electronics reported previously to this fully integrated standalone new instrument, we have enabled a new scientific tool suited for large scales of breath acetone analysis and created an instrument platform that can even be adopted for study of other breath biomarkers by using different lasers and ringdown mirrors covering corresponding spectral fingerprints.

  18. Metabolism analysis and on-line physiological state diagnosis of acetone-butanol fermentation

    SciTech Connect

    Chauvatcharin, S.; Seki, Tatsuji; Takagi, Mutsumi; Yoshida, Toshiomi; Siripatana, C.

    1998-06-20

    Fermentation equations for acetone-butanol (AB) were applied in a metabolic analysis of the reaction network under various conditions; that is, at different pHs and a high NADH{sub 2} turnover rate using methyl viologen, in a Clostridium acetobutylicum culture. The results disclosed variations in the pattern of rate changes that reflected changes in the physiological state. A liner relationship was found to exist between NADH{sub 2} generation and butanol production rate. By coupling an automated measurement system with the fermentation model, on-line estimation of the culture state was accomplished. Based on the AB fermentation model, new parameters were defined for on-line diagnosis of the physiological state and determination of the best timing for amplifying NADH{sub 2} generation by the addition of methyl viologen to obtain a high level of butanol productivity. A potential means of achieving optimal control for a high level of solvent production, involving the correlation of certain rates, is proposed.

  19. Measurement of the diffusion coefficient of acetone in succinonitrile at its melting point

    NASA Technical Reports Server (NTRS)

    Chopra, M. A.; Glicksman, M. E.; Singh, N. B.

    1988-01-01

    The diffusion coefficient of acetone in liquid succinonitrile at 331.1 K was determined using the method of McBain and Dawson (1935). Only dilute mixtures of SCN-acetone were studied. The interdiffusion constant was determined to be 0.0000127 sq cm/s and was essentially independent of the acetone concentration over the range investigated (0.5 to 18 mol pct acetone).

  20. Crystallization of paracetamol in acetone?water mixtures

    NASA Astrophysics Data System (ADS)

    Granberg, Roger A.; Bloch, Dan G.; Rasmuson, Åke C.

    1999-03-01

    The influence of solvent composition on the crystallization of paracetamol (4-hydroxyacetanilide) in acetone-water mixtures is investigated. Particle generation and crystal growth kinetics have been studied by batch isothermal desupersaturation experiments at constant solvent composition. The solubility exhibits a very pronounced maximum at approximately 20 wt% water. Nucleation and agglomeration increase with increasing initial supersaturation, but at a given initial supersaturation, the solvent composition has no clear influence on the product particle characteristics. The crystal growth rate is higher in pure acetone than in pure water, but the rate passes through a maximum in a mixture containing 20-25 wt% water. There is a good correlation between crystal growth rate and solubility, even though the growth rate is comparatively high at high water concentrations.

  1. Economic evaluation of the acetone-butane fermentation

    SciTech Connect

    Lenz, T.G.; Moreira, A.R.

    1980-01-01

    The economics of producing acetone as 1-butanol via fermentation have been examined for a 45 x 1 kg of solvents/year plant. For a molasses substrate the total annual production costs were approximately $39 million vs. a total annual income of $36 million, with approximatley $20 million total required capital. Molasses cost of approximately $24.4 million/year was critical to these economics. Liquid whey was next evaluated as an alternative feed. Whey feed saved approximately 11 million dollars annually in feed costs and yielded approximately 8 million net additional annual revenues from protein sale. The primary differences gave an annual gross profit of approximately $15 million for the whey case and resulted in a discounted cash flow rate return of 29%. Waste-based acetone-butanol production via fermentation deserves further attention in view of the attractive whey-based economics and the excellent potential of butanol as a fuel extender, especially for diesohol blending.

  2. Self-Associating Behavior of Acetone in Liquid Krypton.

    PubMed

    De Beuckeleer, Liene I; Herrebout, Wouter A

    2016-02-18

    Acetone molecules are inclined to self-associate through dipole-dipole interactions because of their large dipole moment. Infrared spectroscopy of compounds dissolved in liquid noble gases supported by high level ab initio calculations allows investigating the self-associating behavior and determining the thermodynamical properties. In this study, infrared spectra of various concentrations of acetone dissolved in liquid krypton are recorded at constant temperature. Overlapping monomer and dimer spectra are separated by analyzing the obtained data sets with numerical methods based on least-squares fitting. Although acetone is known to self-associate, only a few spectral features have been presented in literature before. In this study, the application of new numerical approaches succeeds in resolving overlapping spectra and allows observing isolated acetone dimer absorption bands for the complete mid infrared spectrum. By use of data sets of spectra recorded at temperatures between 134 and 142 K, the experimental standard dimerization enthalpy was determined to be -10.8 kJ mol(-1). MP2/aug-cc-pVDZ calculations predicted a stacked and planar dimer geometry of which the stacked geometry is more stable. Combining MP2 energies and single point corrections involving CCSD(T) calculations and complete basis set extrapolations based on the MP2/aug-cc-pVDZ equilibrium geometry lead to complexation energy of -28.4 kJ mol(-1) for the stacked geometry and -15.1 kJ mol(-1) for the planar geometry. The corresponding values for the complexation enthalpies in solution, obtained by combining these values with corrections for thermal and solvent influences are -13.7 and -5.8 kJ mol(-1). PMID:26805773

  3. Simultaneous Determination of Salicylic Acid, Jasmonic Acid, Methyl Salicylate, and Methyl Jasmonate from Ulmus pumila Leaves by GC-MS

    PubMed Central

    Huang, Zhi-hong; Wang, Zhi-li; Shi, Bao-lin; Wei, Dong; Chen, Jian-xin; Wang, Su-li; Gao, Bao-jia

    2015-01-01

    Salicylic acid, jasmonic acid, methyl salicylate, and methyl jasmonate are important phytohormones and defensive signaling compounds, so it is of great importance to determine their levels rapidly and accurately. The study uses Ulmus pumila leaves infected by Tetraneura akinire Sasaki at different stages as materials; after extraction with 80% methanol and ethyl acetate and purification with primary secondary amine (PSA) and graphitized carbon blacks (GCB), the contents of signal compounds salicylic acid, jasmonic acid, methyl salicylate, and methyl jasmonate were determined by GC-MS. The results showed that the level of salicylic acid, jasmonic acid, methyl salicylate, and methyl jasmonate increased remarkably in U. pumila once infected by T. akinire Sasaki, but the maximums of these four compounds occurred at different times. Salicylic acid level reached the highest at the early stage, and jasmonic acid level went to the maximum in the middle stage; by contrast, change of content of methyl salicylate and methyl jasmonate was the quite opposite. PMID:26457083

  4. Simultaneous Determination of Salicylic Acid, Jasmonic Acid, Methyl Salicylate, and Methyl Jasmonate from Ulmus pumila Leaves by GC-MS.

    PubMed

    Huang, Zhi-Hong; Wang, Zhi-Li; Shi, Bao-Lin; Wei, Dong; Chen, Jian-Xin; Wang, Su-Li; Gao, Bao-Jia

    2015-01-01

    Salicylic acid, jasmonic acid, methyl salicylate, and methyl jasmonate are important phytohormones and defensive signaling compounds, so it is of great importance to determine their levels rapidly and accurately. The study uses Ulmus pumila leaves infected by Tetraneura akinire Sasaki at different stages as materials; after extraction with 80% methanol and ethyl acetate and purification with primary secondary amine (PSA) and graphitized carbon blacks (GCB), the contents of signal compounds salicylic acid, jasmonic acid, methyl salicylate, and methyl jasmonate were determined by GC-MS. The results showed that the level of salicylic acid, jasmonic acid, methyl salicylate, and methyl jasmonate increased remarkably in U. pumila once infected by T. akinire Sasaki, but the maximums of these four compounds occurred at different times. Salicylic acid level reached the highest at the early stage, and jasmonic acid level went to the maximum in the middle stage; by contrast, change of content of methyl salicylate and methyl jasmonate was the quite opposite. PMID:26457083

  5. 1-(2-Methyl-5-nitro-1H-imidazol-1-yl)acetone

    PubMed Central

    Yousuf, Sammer; Khan, Khalid M.; Naz, Frazana; Perveen, Shahanaz; Miana, Ghulam A.

    2013-01-01

    In the mol­ecule of the title compound, C7H9N3O3, the nitro and carbonyl groups are tilted with respect to the imidazole ring by 9.16 (6) and 65.47 (7)°, respectively. Neighbouring chains are linked via C—H⋯N and C—H⋯O hydrogen bonds forming two-dimensional slab-like networks lying parallel to (01-1). PMID:23634091

  6. Acetone and Acetaldehyde Exchange Above a Managed Temperate Mountain Grassland

    NASA Astrophysics Data System (ADS)

    Hörtnagl, L. J.; Bamberger, I.; Graus, M.; Ruuskanen, T.; Schnitzhofer, R.; Hansel, A.; Wohlfahrt, G.

    2011-12-01

    The exchange of acetone and acetaldehyde was measured above an intensively managed hay meadow in the Stubai Valley (Tyrol, Austria) during the growing seasons in 2008 and 2009. Half-hourly fluxes of both compounds were calculated by means of the virtual disjunct eddy covariance (vDEC) method by combining the 3-dimensional wind data from a sonic anemometer with the compound specific volume mixing ratios quantified with a proton-transfer-reaction mass spectrometer (PTR-MS). The cutting of the meadow resulted in the largest perturbation of the VOC exchange rates. Peak emissions for both VOC species were observed during and right after the cutting of the meadow, with rates of up to 12.1 and 10.1 nmol m-2 s-1 for acetaldehyde and acetone, respectively, reflecting the drying of the wounded plant material. During certain time periods, undisturbed by management events, both compounds exhibited a clear diurnal cycle. Emission rates of up to 3.7 nmol m-2 s-1 for acetaldehyde and 3.2 nmol m-2 s-1 for acetone were measured in October 2008, while a uptake of both compounds with rates of up to 1.8 and 2.1 nmol m-2 s-1, respectively, could be observed in May 2009, when also clear compensation points of 0.3 ppb for acetaldehyde and 1.0 ppb for acetone were observed. In an effort to explore the controls on observed exchange patterns, a simple and multiple linear regression analysis was conducted. A clear interconnection between VOC concentrations and VOC exchange could be seen only in May 2009, when concentration values alone explained 30.6% and 11.7% of the acetaldehyde and acetone flux variance, respectively. However, when trying to predict the observed exchange patterns of both VOC species in a multiple linear regression based on supporting environmental measurements - including air and soil temperature, soil water content and PAR among others - the analysis yielded unsatisfactory results, accounting for 10% and 4% of the observed acetaldehyde and acetone flux variance over both

  7. 21 CFR 184.1293 - Ethyl alcohol.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... accordance with 5 U.S.C. 552(a) and 1 CFR part 51. Copies are available from the National Academy Press, Box... 21 Food and Drugs 3 2014-04-01 2014-04-01 false Ethyl alcohol. 184.1293 Section 184.1293 Food and....1293 Ethyl alcohol. (a) Ethyl alcohol (ethanol) is the chemical C2H5OH. (b) The ingredient meets...

  8. 21 CFR 184.1293 - Ethyl alcohol.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... is incorporated by reference in accordance with 5 U.S.C. 552(a) and 1 CFR part 51. Copies are... 21 Food and Drugs 3 2013-04-01 2013-04-01 false Ethyl alcohol. 184.1293 Section 184.1293 Food and... Substances Affirmed as GRAS § 184.1293 Ethyl alcohol. (a) Ethyl alcohol (ethanol) is the chemical C2H5OH....

  9. 21 CFR 184.1293 - Ethyl alcohol.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... is incorporated by reference in accordance with 5 U.S.C. 552(a) and 1 CFR part 51. Copies are... 21 Food and Drugs 3 2012-04-01 2012-04-01 false Ethyl alcohol. 184.1293 Section 184.1293 Food and... Substances Affirmed as GRAS § 184.1293 Ethyl alcohol. (a) Ethyl alcohol (ethanol) is the chemical C2H5OH....

  10. 21 CFR 184.1293 - Ethyl alcohol.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... is incorporated by reference in accordance with 5 U.S.C. 552(a) and 1 CFR part 51. Copies are... 21 Food and Drugs 3 2011-04-01 2011-04-01 false Ethyl alcohol. 184.1293 Section 184.1293 Food and... Substances Affirmed as GRAS § 184.1293 Ethyl alcohol. (a) Ethyl alcohol (ethanol) is the chemical C2H5OH....

  11. 21 CFR 184.1293 - Ethyl alcohol.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... is incorporated by reference in accordance with 5 U.S.C. 552(a) and 1 CFR part 51. Copies are... 21 Food and Drugs 3 2010-04-01 2009-04-01 true Ethyl alcohol. 184.1293 Section 184.1293 Food and... Substances Affirmed as GRAS § 184.1293 Ethyl alcohol. (a) Ethyl alcohol (ethanol) is the chemical C2H5OH....

  12. Methyl Iodide

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Methyl iodide (MeI, iodomethane, CH3I) was reported as a potential alternative to the stratospheric ozone-depleting fumigant methyl bromide (MeBr) in the mid-1990s (Sims et al., 1995; Ohr et al., 1996). It has since received significant research attention to determine its environmental fate and tran...

  13. Hydrogenation of ethyl 5-cyano-2-oximinovalerate

    SciTech Connect

    Klabunovskii, E.I.; Levitina, E.S.; Kaigorodova, L.N.; Godunova, L.F.; Gogoladze, D.D.; Karpeiskaya, E.I.; Novikova, S.A.

    1987-03-10

    Hydrogenation of ethyl 5-cyano-2-oximinovalerate in acetic anhydride at atmospheric pressure in the presence of strong base leads to a quantitative yield of the ethyl ester of ..cap alpha..,eta-diacetyllysine. Selective reduction of the cyano and oximino groups in ethyl 5-cyano-2-oximinovalerate has been shown in the presence of powdered Ni, Cu-Ni, and LaNi/sub 5/H/sub 6.6/ catalysts. Hydrogenation of ethyl 5-cyano-2-oximinovalerate on Raney Ni at atmospheric pressure in dioxan with addition of acetic anhydride leads to a 50% yield of diacetyllysine.

  14. Methyl chloroform

    SciTech Connect

    Wray, T.K.

    1994-04-01

    Methyl chloroform is identified as a Class 1 ozone-depleting substance under Title VI of the CAA Amendments. On Nov. 30, 1993, EPA ordered the phaseout of Class 1 ozone-depleting substances -- chlorofluorocarbons (CFCs), halons, carbon tetrachloride and methyl chloroform -- by Jan. 1, 1996. Methyl chloroform and other Class 1 substances may be used after the dead-line if sources can be found through recycling or existing inventories. Methyl chloroform is listed as a hazardous air pollutant under CAA. It also is a SARA Title III, Sec. 313 compound with a reportable quantity of 1,000 pounds. OSHA and the American Conference of Government Industrial Hygienists have set 350 ppm as the time-weighted average airborne exposure level for methyl chloroform. NIOSH lists its immediately dangerous to life or health'' concentration as 1,000 parts per million. DOT identifies the substance as a hazardous material, Class 6.1 (poison).

  15. Insights into Acetone Photochemistry on Rutile TiO2(110). 1. Off-Normal CH3 Ejection from Acetone Diolate.

    SciTech Connect

    Petrik, Nikolay G.; Henderson, Michael A.; Kimmel, Gregory A.

    2015-06-04

    Thermal- and photon-stimulated reactions of acetone co-adsorbed with oxygen on rutile TiO2(110) surface are studied with infrared reflection-adsorption spectroscopy (IRAS) combined with temperature programmed desorption and angle-resolved photon stimulated desorption. IRAS results show that n2-acetone diolate ((CH3)2COO) is produced via thermally-activated reactions between the chemisorbed oxygen with co-adsorbed acetone. Formation of acetone diolate is also consistent with 18O / 16O isotopic exchange experiments. During UV irradiation at 30 K, CH3 radicals are ejected from the acetone diolate with a distribution that is peaked at .-. +- 66 degrees from the surface normal along the azimuth (i.e. perpendicular to the rows of bridging oxygen and Ti5c ions). This distribution is also consistent with the orientation of the C–CH3 bonds in the n2-acetone diolate on TiO2(110). The acetone diolate peaks disappear from the IRAS spectra after UV irradiation and new peaks are observed and associated with n2-acetate. The data presented here demonstrate direct signatures of the proposed earlier 2-step mechanism for acetone photooxidation on TiO2(110)

  16. Enhancing acetone biosynthesis and acetone-butanol-ethanol fermentation performance by co-culturing Clostridium acetobutylicum/Saccharomyces cerevisiae integrated with exogenous acetate addition.

    PubMed

    Luo, Hongzhen; Ge, Laibing; Zhang, Jingshu; Ding, Jian; Chen, Rui; Shi, Zhongping

    2016-01-01

    Acetone is the major by-product in ABE fermentations, most researches focused on increasing butanol/acetone ratio by decreasing acetone biosynthesis. However, economics of ABE fermentation industry strongly relies on evaluating acetone as a valuable platform chemical. Therefore, a novel ABE fermentation strategy focusing on bio-acetone production by co-culturing Clostridium acetobutylicum/Saccharomyces cerevisiae with exogenous acetate addition was proposed. Experimental and theoretical analysis revealed the strategy could, enhance C. acetobutylicum survival oriented amino acids assimilation in the cells; control NADH regeneration rate at moderately lower level to enhance acetone synthesis but without sacrificing butanol production; enhance the utilization ability of C. acetobutylicum on glucose and direct most of extra consumed glucose into acetone/butanol synthesis routes. By implementing the strategy using synthetic or acetate fermentative supernatant, acetone concentrations increased to 8.27-8.55g/L from 5.86g/L of the control, while butanol concentrations also elevated to the higher levels of 13.91-14.23g/L from 11.63g/L simultaneously. PMID:26476171

  17. THE MILLIMETER- AND SUBMILLIMETER-WAVE SPECTRUM OF THE TRANS AND GAUCHE CONFORMERS OF ETHYL FORMATE

    SciTech Connect

    Medvedev, Ivan R.; De Lucia, Frank C.; Herbst, Eric

    2009-04-15

    Since methyl formate (HCOOCH{sub 3}) is found to have a high abundance in hot molecular cores and other types of clouds in the galactic center, it is reasonable to search among such sources for detectable abundances of the more complex analog ethyl formate (HCOOC{sub 2}H{sub 5}). Following a previous study of the millimeter-wave spectrum of ethyl formate, we have extended the analysis of the vibrational ground state of the trans and gauche conformers of ethyl formate into the submillimeter-wave range. Over 2200 new spectral lines have been measured and analyzed at frequencies up to 380 GHz. Fitting the data for each conformer to a Watson A-reduced asymmetric-top Hamiltonian has allowed us to predict the frequencies and intensities of many more transitions through 380 GHz.

  18. Ethyl Formate: A Potential Disinfestation Treatment for Eucalyptus Weevil (Gonipterus platensis) (Coleoptera: Curculionidae) in Apples.

    PubMed

    Agarwal, Manjree; Ren, Yonglin; Newman, James; Learmonth, Stewart

    2015-12-01

    Export of Pink Lady apples from Australia has been significantly affected by infestations of adult eucalyptus weevils (Gonipterus platensis Marelli). These weevils cling tenaciously to the pedicel of apple fruit when selecting overwintering sites. As a result, apples infested with live G. platensis adults lead to rejection for export. Since the Montreal Protocol restricted use of methyl bromide as postharvest treatment, it was necessary to consider alternative safer fumigants for disinfestation of eucalyptus weevil. Laboratory experiments were conducted using concentrations of 5, 10, 15, 20, 25, 30, 40, and 80 mg/liter of ethyl formate. Complete control (100% mortality) was achieved at 25-30 mg/liter of ethyl formate at 22-24°C for 24-h exposure without apples. However, with 90-95% of the volume full of apples, complete control was achieved at 40 mg/liter of ethyl formate at 22-24°C for 24-h exposure. No phytotoxicity was observed and after one day aeration, residue of ethyl formate declined to natural levels (0.05-0.2 mg/kg). Five ethyl formate field trials were conducted in cool storages (capacity from 250-900 tons) and 100% kill of eucalyptus weevils were achieved at 50-55 mg/liter at 7-10°C for 24 h. Ethyl formate has great potential for preshipment treatment of apples. Its use is considerably cheaper and safer than already existing fumigants like methyl bromide and phosphine. PMID:26470387

  19. Uncertainties in Biogenic Sources and Sinks and Their Relevance for the Global Acetone Budget

    NASA Astrophysics Data System (ADS)

    Brewer, J.; Fischer, E. V.; Ravishankara, A. R.; Bishop, M.

    2015-12-01

    Acetone is one of the most abundant carbonyl compounds in the atmosphere, and a major source of HOx radicals in the upper troposphere. Thus, understanding the global budget of acetone is essential to understanding global oxidation capacity. Significant uncertainties remain regarding the flux of acetone out of and into the biosphere. Crucially unconstrained processes include dry deposition, fluxes of acetone into and out of the ocean, direct emissions of acetone from the terrestrial biosphere, and direct emissions of secondary sources of acetone such as the oxidation of monoterpenes from the terrestrial biosphere. We have performed an elementary effects sensitivity analysis of the GEOS-Chem global 3-D CTM (version 10-01, www.geos-chem.org) for the global atmospheric distribution of acetone using the Morris method. This method provides a ranking of both the comparative direct importance, as well as non-linear effects and interactions of the tested input factor uncertainties, at a relatively low computational cost. The sensitivity analysis was bounded using literature minima and maxima for five sources of uncertainty related to specific biogenic sources and sinks. Preliminary results suggest that the uncertainties with the largest impact on acetone concentration are the uncertainties in direct acetone emissions from the terrestrial biosphere and uncertainties in the concentration of acetone in the ocean mixed layer.

  20. 27 CFR 21.108 - Ethyl ether.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2013-04-01 2013-04-01 false Ethyl ether. 21.108 Section 21.108 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE TREASURY ALCOHOL FORMULAS FOR DENATURED ALCOHOL AND RUM Specifications for Denaturants § 21.108 Ethyl ether. (a) Odor. Characteristic odor....

  1. 21 CFR 573.420 - Ethyl cellulose.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ..., FEEDS, AND RELATED PRODUCTS FOOD ADDITIVES PERMITTED IN FEED AND DRINKING WATER OF ANIMALS Food Additive Listing § 573.420 Ethyl cellulose. The food additive ethyl cellulose may be safely used in animal feed in accordance with the following prescribed conditions: (a) The food additive is a cellulose ether...

  2. 21 CFR 573.420 - Ethyl cellulose.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ..., FEEDS, AND RELATED PRODUCTS FOOD ADDITIVES PERMITTED IN FEED AND DRINKING WATER OF ANIMALS Food Additive Listing § 573.420 Ethyl cellulose. The food additive ethyl cellulose may be safely used in animal feed in accordance with the following prescribed conditions: (a) The food additive is a cellulose ether...

  3. 21 CFR 573.420 - Ethyl cellulose.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ..., FEEDS, AND RELATED PRODUCTS FOOD ADDITIVES PERMITTED IN FEED AND DRINKING WATER OF ANIMALS Food Additive Listing § 573.420 Ethyl cellulose. The food additive ethyl cellulose may be safely used in animal feed in accordance with the following prescribed conditions: (a) The food additive is a cellulose ether...

  4. 27 CFR 21.108 - Ethyl ether.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2011-04-01 2011-04-01 false Ethyl ether. 21.108 Section 21.108 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT....108 Ethyl ether. (a) Odor. Characteristic odor. (b) Specific gravity at 15.56 °/15.56 °C. Not...

  5. 21 CFR 172.868 - Ethyl cellulose.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 3 2012-04-01 2012-04-01 false Ethyl cellulose. 172.868 Section 172.868 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Multipurpose Additives § 172.868 Ethyl...

  6. 21 CFR 172.868 - Ethyl cellulose.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 3 2013-04-01 2013-04-01 false Ethyl cellulose. 172.868 Section 172.868 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Multipurpose Additives § 172.868 Ethyl...

  7. 27 CFR 21.108 - Ethyl ether.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Ethyl ether. 21.108 Section 21.108 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE TREASURY LIQUORS FORMULAS FOR DENATURED ALCOHOL AND RUM Specifications for Denaturants § 21.108 Ethyl ether. (a) Odor. Characteristic odor....

  8. 21 CFR 173.228 - Ethyl acetate.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... the specifications of the Food Chemicals Codex, 1 (Ethyl Acetate; p. 372, 3d Ed., 1981), which are... 21 Food and Drugs 3 2010-04-01 2009-04-01 true Ethyl acetate. 173.228 Section 173.228 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD FOR...

  9. 27 CFR 21.108 - Ethyl ether.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2012-04-01 2012-04-01 false Ethyl ether. 21.108 Section 21.108 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE TREASURY LIQUORS FORMULAS FOR DENATURED ALCOHOL AND RUM Specifications for Denaturants § 21.108 Ethyl ether. (a) Odor. Characteristic odor....

  10. 27 CFR 21.108 - Ethyl ether.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2014-04-01 2014-04-01 false Ethyl ether. 21.108 Section 21.108 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE TREASURY ALCOHOL FORMULAS FOR DENATURED ALCOHOL AND RUM Specifications for Denaturants § 21.108 Ethyl ether. (a) Odor. Characteristic odor....

  11. Formation and inhibition of ethyl glucuronide and ethyl sulfate.

    PubMed

    Stachel, Nicole; Skopp, Gisela

    2016-08-01

    Ethyl glucuronide (EtG) und ethyl sulfate (EtS) are widely accepted biomarkers in forensic and clinical settings. Even though, levels of EtG and EtS in blood and urine increase with increasing doses of alcohol, a high inter-individual variability in their production has been noticed. Therefore, we investigated the influence of dietary plant phenols on the formation of EtG and EtS and tentatively estimated the magnitude of in vivo inhibitory interactions from our in vitro results. To address these issues, formation of EtS and EtG was investigated using recombinant glucuronosyl- and sulfotransferases as well as human liver microsomes and liver cytosol. After respective kinetics had been established, inhibition experiments using quercetin, kaempferol and resveratrol were performed. These polyphenols are subject to extensive glucuronidation and/or sulfonation. EtG and EtS were determined by LC-MS/MS following solid phase extraction for EtG due to severe matrix effects and by direct injection for EtS. All enzymes investigated were involved in the conjugation of ethanol. Maximal EtG and EtS formation rates were observed with HLM and SULT1A1, respectively. All kinetics could best be described by Michaelis-Menten kinetics. Resveratrol was a competitive inhibitor of UGT1A1, UGT1A9 and HLM; quercetin and kaempferol were inhibitors of all transferases under investigation except UGT2B15. Findings for quercetin with regard to UGT2B7 and SULT2A1 and for kaempferol with regard to SULT1E1 and SULT2A1 suggested a mechanism based inhibition. Competitive inhibition of the glucuronidation and sulfonation of ethanol was estimated as weak to negligible and as moderate to weak, respectively. Beside the known polymorphisms of the transferases involved in EtG and EtS formation, prediction of the inhibitory potential indicates that polyphenols may contribute to the variable formation rate of EtG and EtS. PMID:26829336

  12. Photoinduced charge transfer and acetone sensitivity of single-walled carbon nanotube-titanium dioxide hybrids.

    PubMed

    Ding, Mengning; Sorescu, Dan C; Star, Alexander

    2013-06-19

    The unique physical and chemical properties of single-walled carbon nanotubes (SWNTs) make them ideal building blocks for the construction of hybrid nanostructures. In addition to increasing the material complexity and functionality, SWNTs can probe the interfacial processes in the hybrid system. In this work, SWNT-TiO2 core/shell hybrid nanostructures were found to exhibit unique electrical behavior in response to UV illumination and acetone vapors. By experimental and theoretical studies of UV and acetone sensitivities of different SWNT-TiO2 hybrid systems, we established a fundamental understanding on the interfacial charge transfer between photoexcited TiO2 and SWNTs as well as the mechanism of acetone sensing. We further demonstrated a practical application of photoinduced acetone sensitivity by fabricating a microsized room temperature acetone sensor that showed fast, linear, and reversible detection of acetone vapors with concentrations in few parts per million range. PMID:23734594

  13. Fate of acetone in an outdoor model stream in southern Mississippi, U.S.A.

    USGS Publications Warehouse

    Rathbun, R.E.; Stephens, D.W.; Shultz, D.J.; Tai, D.Y.

    1988-01-01

    The fate of acetone in water was investigated in an outdoor model stream located in southern Mississippi, U.S.A. Acetone was injected continuously for 32 days resulting in small milligram-perliter concentrations in the stream. Rhodamine-WT dye was injected at the beginning and at the end of the study to determine the time-of-travel and dispersion characteristics of the stream. A 12-h injection of t-butyl alcohol (TBA) was used to determine the volatilization characteristics of the stream. Volatilization controlled the acetone concentration in the stream. Significant bacterial degradation of acetone did not occur, contrary to expectations based on previous laboratory studies. Attempts to induce degradation of the acetone by injecting glucose and a nutrient solution containing bacteria acclimated to acetone were unsuccessful. Possible explanations for the lack of bacterial degradation included a nitrate limitation and a limited residence time in the stream system. ?? 1988.

  14. Enzymatic production of biodiesel from microalgal oil using ethyl acetate as an acyl acceptor.

    PubMed

    Alavijeh, Razieh Shafiee; Tabandeh, Fatemeh; Tavakoli, Omid; Karkhane, Aliasghar; Shariati, Parvin

    2015-01-01

    Microalgae have become an important source of biomass for biodiesel production. In enzymatic transesterification reaction, the enzyme activity is decreased in presence of alcohols. The use of different acyl acceptors such as methyl/ethyl acetate is suggested as an alternative and effective way to overcome this problem. In this study, ethyl acetate was used for the first time in the enzymatic production of biodiesel by using microalga, Chlorella vulgaris, as a triglyceride source. Enzymatic conversion of such fatty acids to biodiesel was catalyzed by Novozym 435 as an efficient immobilized lipase which is extensively used in biodiesel production. The best conversion yield of 66.71% was obtained at the ethyl acetate to oil molar ratio of 13:1 and Novozym 435 concentration of 40%, based on the amount of oil, and a time period of 72 h at 40℃. The results showed that ethyl acetate have no adverse effect on lipase activity and the biodiesel amount was not decreased even after seven transesterification cycles, so ethyl acetate has a great potential to be substituted for short-chain alcohols in transesterification reaction. PMID:25742923

  15. MGM-9 [(E)-methyl 2-(3-ethyl-7a,12a-(epoxyethanoxy)-9-fluoro-1,2,3,4,6,7,12,12b-octahydro-8-methoxyindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate], a derivative of the indole alkaloid mitragynine: a novel dual-acting mu- and kappa-opioid agonist with potent antinociceptive and weak rewarding effects in mice.

    PubMed

    Matsumoto, Kenjiro; Takayama, Hiromitsu; Narita, Minoru; Nakamura, Atsushi; Suzuki, Masami; Suzuki, Tsutomu; Murayama, Toshihiko; Wongseripipatana, Sumphan; Misawa, Kaori; Kitajima, Mariko; Tashima, Kimihito; Horie, Syunji

    2008-08-01

    Mitragynine is a major indole alkaloid isolated from the Thai medicinal plant Mitragyna speciosa that has opium-like properties, although its chemical structure is quite different from that of morphine. We attempted to develop novel analgesics derived from mitragynine, and thus synthesized the ethylene glycol-bridged and C10-fluorinated derivative of mitragynine, MGM-9 [(E)-methyl 2-(3-ethyl-7a,12a-(epoxyethanoxy)-9-fluoro-1,2,3,4,6,7,12,12b-octahydro-8-methoxyindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate]. We hypothesized that a dual-acting mu- and kappa-opioid agonist could produce potent antinociceptive effects with fewer rewarding effects compared with mu agonists. In this study, MGM-9 exhibited high affinity for mu- and kappa-opioid receptors with Ki values of 7.3 and 18 nM, respectively. MGM-9 showed a potent opioid agonistic effect, and its effects were meditated by mu- and kappa-opioid receptor mechanisms in in vitro assays. Subcutaneous and oral administration of MGM-9 produced potent antinociceptive effects in mouse tail-flick, hot-plate, and writhing tests. When administered orally, the antinociceptive effect of MGM-9 was seven to 22 times more potent than that of morphine. The antinociceptive effects of MGM-9 were mediated by both mu- and kappa-opioid receptors. Subcutaneous administration of MGM-9 twice daily for 5 days led to antinociceptive tolerance. In the gastrointestinal transit study, MGM-9 inhibited gastrointestinal transit, but its effect was weaker than that of morphine at equi-antinociceptive doses. Furthermore, MGM-9 induced less hyperlocomotion and fewer rewarding effects than morphine. The rewarding effect of MGM-9 was blocked by a mu antagonist and enhanced by a kappa antagonist. Taken together, the results suggest that MGM-9 is a promising novel analgesic that has a stronger antinociceptive effect and weaker adverse effects than morphine. PMID:18550129

  16. Laboratory Detection of the Trans-Gauche Conformer of Ethyl Formate.

    NASA Astrophysics Data System (ADS)

    Neill, Justin L.; Muckle, Matt T.; Zaleski, Daniel P.; Pate, Brooks H.; Lattanzi, V.; Spezzano, S.; McCarthy, M. C.

    2010-06-01

    Ethyl formate has two coordinates of conformational flexibility, in the ester (O=C-O-C) and ethyl (C-O-C-C) dihedral angles. Two conformers, one with a cis ester and trans ethyl orientation, the other with a cis ester and gauche ethyl orientation, have been previously detected by rotational spectroscopy. In addition, the cis-trans isomer, the lowest-energy conformer, has recently been detected in the SgrB2(N) hot core. The third conformer of ethyl formate, with a trans ester orientation and gauche ethyl orientation, is significantly higher in energy than the cis-trans conformer according to electronic structure calculations (1900 cm-1, or 1330 K), but there is a barrier of 2870 cm-1 (2000 K) for this conformer to relax into the more stable cis ester potential well, and so local thermodynamic equilibrium between these conformers is not expected in the interstellar medium. Similar behavior is found for the trans ester conformer of methyl formate, for which a tentative detection in SgrB2(N) was presented at this meeting last year, with a column density roughly 1% of that of the more stable cis isomer. Here we report the laboratory detection of trans-gauche ethyl formate using Fourier transform microwave spectroscopy; its low population at room temperature equilibrium has been enhanced by the use of a pulsed discharge nozzle. The spectrum is complicated by a low barrier (140 cm-1) to tunneling between equivalent structures. J.M. Riveros and E.B. Wilson, J. Chem. Phys. 46, 4605 (1967). A. Belloche. et al., A&A 499, 215 (2009). M.T. Muckle et al., RH15, 64th International Symposium on Molecular Spectroscopy (2009).

  17. Purification and Characterization of the Acetone Carboxylase of Cupriavidus metallidurans Strain CH34

    PubMed Central

    Rosier, Caroline; Leys, Natalie; Henoumont, Céline; Mergeay, Max

    2012-01-01

    Acetone carboxylase (Acx) is a key enzyme involved in the biodegradation of acetone by bacteria. Except for the Helicobacteraceae family, genome analyses revealed that bacteria that possess an Acx, such as Cupriavidus metallidurans strain CH34, are associated with soil. The Acx of CH34 forms the heterohexameric complex α2β2γ2 and can carboxylate only acetone and 2-butanone in an ATP-dependent reaction to acetoacetate and 3-keto-2-methylbutyrate, respectively. PMID:22492439

  18. Purification and characterization of the acetone carboxylase of Cupriavidus metallidurans strain CH34.

    PubMed

    Rosier, Caroline; Leys, Natalie; Henoumont, Céline; Mergeay, Max; Wattiez, Ruddy

    2012-06-01

    Acetone carboxylase (Acx) is a key enzyme involved in the biodegradation of acetone by bacteria. Except for the Helicobacteraceae family, genome analyses revealed that bacteria that possess an Acx, such as Cupriavidus metallidurans strain CH34, are associated with soil. The Acx of CH34 forms the heterohexameric complex α(2)β(2)γ(2) and can carboxylate only acetone and 2-butanone in an ATP-dependent reaction to acetoacetate and 3-keto-2-methylbutyrate, respectively. PMID:22492439

  19. Tropane ethyl esters in illicit cocaine: isolation, detection, and determination of new manufacturing by-products from the clandestine purification of crude cocaine base with ethanol.

    PubMed

    Casale, John F; Boudreau, Danielle K; Jones, Laura M

    2008-05-01

    Seven ethyl homologues of known tropane esters have recently been detected as impurities in the gas chromatographic signature profiles of authentic Peruvian illicit cocaine base and hydrochloride exhibits. Peruvian cocaine base processors are now known to use ethanol for the purification of crude cocaine base. This process is referred to as the "base lavada" or "washed base" process and is a recent substitute method for the potassium permanganate oxidation purification methodology. Seven ethyl ester homologues were formed in illicit cocaine from the transesterification of known tropane methyl esters or possibly ethyl esterification of their respective tropane C-2 carboxylic acids in the presence of ethanol. Exhibits containing these compounds were subjected to gas chromatographic-mass spectrometric analyses to determine their identity and were subsequently synthesized to verify their structures. Quantitative determinations were obtained from ion-pair chromatography isolation followed by gas chromatography with flame ionization detection. Specifically, hexanoylecgonine ethyl ester, cocaethylene, cis-cinnamoylecgonine ethyl ester, trans-cinnamoylecgonine ethyl ester, 3',4',5'-trimethoxybenzoylecgonine ethyl ester, cis-3',4',5'-trimethoxycinnamoylecgonine ethyl ester, and trans-3',4',5'-trimethoxycinnamoylecgonine ethyl ester were detected and characterized. When present, these compounds were detected at levels ranging from 8.6 x 10(-4) to 9.3 x 10(-1)% relative to cocaine. PMID:18471211

  20. Torsional barrier and equilibrium structure of ethyl cyanide

    NASA Astrophysics Data System (ADS)

    Demaison, J.; Margulès, L.; Mäder, H.; Sheng, M.; Rudolph, H. D.

    2008-12-01

    The quadratic, cubic and semi-diagonal quartic force field of ethyl cyanide has been calculated at the B3LYP level of theory employing a basis set of triple-ζ quality. A semi-experimental equilibrium structure has been derived from experimental ground state rotational constants and rovibrational interaction parameters calculated from the ab initio force field. This structure is in excellent agreement with the ab initio structure calculated at the CCSD(T) level of theory using a basis set of quadruple-ζ quality and a core correlation correction. The empirical structures are also determined and their accuracy is discussed. The potential barrier V3 hindering internal rotation of the methyl group has been calculated from 23 rotational transitions of CH 3CH 2C 15N which were found split into doublets, giving V3 = 3074(27) cal mol -1.

  1. Fabrication of a SnO2-Based Acetone Gas Sensor Enhanced by Molecular Imprinting

    PubMed Central

    Tan, Wenhu; Ruan, Xiaofan; Yu, Qiuxiang; Yu, Zetai; Huang, Xintang

    2015-01-01

    This work presents a new route to design a highly sensitive SnO2–based sensor for acetone gas enhanced by the molecular imprinting technique. Unassisted and acetone-assisted thermal synthesis methods are used to synthesis SnO2 nanomaterials. The prepared SnO2 nanomaterials have been characterized by X-ray powder diffraction, scanning electron microscopy and N2 adsorption−desorption. Four types of SnO2 films were obtained by mixing pure deionized water and liquid acetone with the two types of as-prepared powders, respectively. The acetone gas sensing properties of sensors coated by these films were evaluated. Testing results reveal that the sensor coated by the film fabricated by mixing liquid acetone with the SnO2 nanomaterial synthesized by the acetone-assisted thermal method exhibits the best acetone gas sensing performance. The sensor is optimized for the smooth adsorption and desorption of acetone gas thanks to the participation of acetone both in the procedure of synthesis of the SnO2 nanomaterial and the device fabrication, which results in a distinct response–recovery behavior. PMID:25549174

  2. 40 CFR 414.70 - Applicability; description of the bulk organic chemicals subcategory.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ..., Calcium Salt Maleic Anhydride Methacrylic Acid *Methacrylic Acid Esters Methane Methyl Ethyl Ketone Methyl.... Product groups are indicated with an asterisk (*). (a) Aliphatic Organic Chemicals *Acetic Acid Esters *Acetic Acid Salts Acetone Cyanohydrin Acetylene Acrylic Acid *Acrylic Acid Esters *Alkoxy...

  3. 40 CFR 414.70 - Applicability; description of the bulk organic chemicals subcategory.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ..., Calcium Salt Maleic Anhydride Methacrylic Acid *Methacrylic Acid Esters Methane Methyl Ethyl Ketone Methyl.... Product groups are indicated with an asterisk (*). (a) Aliphatic Organic Chemicals *Acetic Acid Esters *Acetic Acid Salts Acetone Cyanohydrin Acetylene Acrylic Acid *Acrylic Acid Esters *Alkoxy...

  4. 40 CFR 414.70 - Applicability; description of the bulk organic chemicals subcategory.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ..., Calcium Salt Maleic Anhydride Methacrylic Acid *Methacrylic Acid Esters Methane Methyl Ethyl Ketone Methyl.... Product groups are indicated with an asterisk (*). (a) Aliphatic Organic Chemicals *Acetic Acid Esters *Acetic Acid Salts Acetone Cyanohydrin Acetylene Acrylic Acid *Acrylic Acid Esters *Alkoxy...

  5. 40 CFR 414.70 - Applicability; description of the bulk organic chemicals subcategory.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ..., Calcium Salt Maleic Anhydride Methacrylic Acid *Methacrylic Acid Esters Methane Methyl Ethyl Ketone Methyl.... Product groups are indicated with an asterisk (*). (a) Aliphatic Organic Chemicals *Acetic Acid Esters *Acetic Acid Salts Acetone Cyanohydrin Acetylene Acrylic Acid *Acrylic Acid Esters *Alkoxy...

  6. DNA Methylation

    PubMed Central

    Marinus, M.G.; Løbner-Olesen, A.

    2014-01-01

    The DNA of E. coli contains 19,120 6-methyladenines and 12,045 5-methylcytosines in addition to the four regular bases and these are formed by the postreplicative action of three DNA methyltransferases. The majority of the methylated bases are formed by the Dam and Dcm methyltransferases encoded by the dam (DNA adenine methyltransferase) and dcm (DNA cytosine methyltransferase) genes. Although not essential, Dam methylation is important for strand discrimination during repair of replication errors, controlling the frequency of initiation of chromosome replication at oriC, and regulation of transcription initiation at promoters containing GATC sequences. In contrast, there is no known function for Dcm methylation although Dcm recognition sites constitute sequence motifs for Very Short Patch repair of T/G base mismatches. In certain bacteria (e.g., Vibrio cholerae, Caulobacter crescentus) adenine methylation is essential and in C. crescentus, it is important for temporal gene expression which, in turn, is required for coordinating chromosome initiation, replication and division. In practical terms, Dam and Dcm methylation can inhibit restriction enzyme cleavage; decrease transformation frequency in certain bacteria; decrease the stability of short direct repeats; are necessary for site-directed mutagenesis; and to probe eukaryotic structure and function. PMID:26442938

  7. Synthesis and spectral characterization of methyl 9(10)-dialkylphosphonostearates

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Dimethyl, diethyl, and di-n-butyl phosphites were reacted with methyl or ethyl oleates using thermally initiated radical reactions. Reactions were conducted with or without the presence of the lauroyl peroxide initiator. The reactions gave a mixture of isomers with the phosphorous attached at the 9 ...

  8. System-level modeling of acetone-butanol-ethanol fermentation.

    PubMed

    Liao, Chen; Seo, Seung-Oh; Lu, Ting

    2016-05-01

    Acetone-butanol-ethanol (ABE) fermentation is a metabolic process of clostridia that produces bio-based solvents including butanol. It is enabled by an underlying metabolic reaction network and modulated by cellular gene regulation and environmental cues. Mathematical modeling has served as a valuable strategy to facilitate the understanding, characterization and optimization of this process. In this review, we highlight recent advances in system-level, quantitative modeling of ABE fermentation. We begin with an overview of integrative processes underlying the fermentation. Next we survey modeling efforts including early simple models, models with a systematic metabolic description, and those incorporating metabolism through simple gene regulation. Particular focus is given to a recent system-level model that integrates the metabolic reactions, gene regulation and environmental cues. We conclude by discussing the remaining challenges and future directions towards predictive understanding of ABE fermentation. PMID:27020410

  9. Ethyl cellulose microcapsules for protecting and controlled release of folic acid.

    PubMed

    Prasertmanakit, Satit; Praphairaksit, Nalena; Chiangthong, Worawadee; Muangsin, Nongnuj

    2009-01-01

    Ethyl cellulose microcapsules were developed for use as a drug-delivery device for protecting folic acid from release and degradation in the undesirable environmental conditions of the stomach, whilst allowing its release in the intestinal tract to make it available for absorption. The controlled release folic acid-loaded ethyl cellulose microcapsules were prepared by oil-in-oil emulsion solvent evaporation using a mixed solvent system, consisting of a 9:1 (v/v) ratio of acetone:methanol and light liquid paraffin as the dispersed and continuous phase. Span 80 was used as the surfactant to stabilize the emulsion. Scanning electron microscopy revealed that the microcapsules had a spherical shape. However, the particulate properties and in vitro release profile depended on the concentrations of the ethyl cellulose, Span 80 emulsifier, sucrose (pore inducer), and folic acid. The average diameter of the microcapsules increased from 300 to 448 microm, whilst the folic acid release rate decreased from 52% to 40%, as the ethyl cellulose concentration was increased from 2.5% to 7.5% (w/v). Increasing the Span 80 concentration from 1% to 4% (v/v) decreased the average diameter of microcapsules from 300 to 141 microm and increased the folic acid release rate from 52% to 79%. The addition of 2.5-7.5% (w/v) of sucrose improved the folic acid release from the microcapsules. The entrapment efficiency was improved from 64% to 88% when the initial folic acid concentration was increased from 1 to 3 mg/ml. PMID:19763838

  10. Evaluating the Potential Importance of Monoterpene Degradation for Global Acetone Production

    NASA Astrophysics Data System (ADS)

    Kelp, M. M.; Brewer, J.; Keller, C. A.; Fischer, E. V.

    2015-12-01

    Acetone is one of the most abundant volatile organic compounds (VOCs) in the atmosphere, but estimates of the global source of acetone vary widely. A better understanding of acetone sources is essential because acetone serves as a source of HOx in the upper troposphere and as a precursor to the NOx reservoir species peroxyacetyl nitrate (PAN). Although there are primary anthropogenic and pyrogenic sources of acetone, the dominant acetone sources are thought to be from direct biogenic emissions and photochemical production, particularly from the oxidation of iso-alkanes. Recent work suggests that the photochemical degradation of monoterpenes may also represent a significant contribution to global acetone production. We investigate that hypothesis using the GEOS-Chem chemical transport model. In this work, we calculate the emissions of eight terpene species (α-pinene, β-pinene, limonene, Δ3-carene, myrcene, sabinene, trans-β-ocimene, and an 'other monoterpenes' category which contains 34 other trace species) and couple these with upper and lower bound literature yields from species-specific chamber studies. We compare the simulated acetone distributions against in situ acetone measurements from a global suite of NASA aircraft campaigns. When simulating an upper bound on yields, the model-to-measurement comparison improves for North America at both the surface and in the upper troposphere. The inclusion of acetone production from monoterpene degradation also improves the ability of the model to reproduce observations of acetone in East Asian outflow. However, in general the addition of monoterpenes degrades the model comparison for the Southern Hemisphere.

  11. Expression of Clostridium acetobutylicum ATCC 824 Genes in Escherichia coli for Acetone Production and Acetate Detoxification

    PubMed Central

    Bermejo, Lourdes L.; Welker, Neil E.; Papoutsakis, Eleftherios T.

    1998-01-01

    A synthetic acetone operon (ace4) composed of four Clostridium acetobutylicum ATCC 824 genes (adc, ctfAB, and thl, coding for the acetoacetate decarboxylase, coenzyme A transferase, and thiolase, respectively) under the control of the thl promoter was constructed and was introduced into Escherichia coli on vector pACT. Acetone production demonstrated that ace4 is expressed in E. coli and resulted in the reduction of acetic acid levels in the fermentation broth. Since different E. coli strains vary significantly in their growth characteristics and acetate metabolism, ace4 was expressed in three E. coli strains: ER2275, ATCC 11303, and MC1060. Shake flask cultures of MC1060(pACT) produced ca. 2 mM acetone, while both strains ER2275(pACT) and ATCC 11303(pACT) produced ca. 40 mM acetone. Glucose-fed cultures of strain ATCC 11303(pACT) resulted in a 150% increase in acetone titers compared to those of batch shake flask cultures. External addition of sodium acetate to glucose-fed cultures of ATCC 11303(pACT) resulted in further increased acetone titers. In bioreactor studies, acidic conditions (pH 5.5 versus 6.5) improved acetone production. Despite the substantial acetone evaporation due to aeration and agitation in the bioreactor, 125 to 154 mM acetone accumulated in ATCC 11303(pACT) fermentations. These acetone titers are equal to or higher than those produced by wild-type C. acetobutylicum. This is the first study to demonstrate the ability to use clostridial genes in nonclostridial hosts for solvent production. In addition, acetone-producing E. coli strains may be useful hosts for recombinant protein production in that detrimental acetate accumulation can be avoided. PMID:9501448

  12. North American acetone sources determined from tall tower measurements and inverse modeling

    NASA Astrophysics Data System (ADS)

    Hu, L.; Millet, D. B.; Kim, S. Y.; Wells, K. C.; Griffis, T. J.; Fischer, E. V.; Helmig, D.; Hueber, J.; Curtis, A. J.

    2013-03-01

    We apply a full year of continuous atmospheric acetone measurements from the University of Minnesota tall tower Trace Gas Observatory (KCMP tall tower; 244 m a.g.l.), with a 0.5° × 0.667° GEOS-Chem nested grid simulation to develop quantitative new constraints on seasonal acetone sources over North America. Biogenic acetone emissions in the model are computed based on the MEGANv2.1 inventory. An inverse analysis of the tall tower observations implies a 37% underestimate of emissions from broadleaf trees, shrubs, and herbaceous plants, and an offsetting 40% overestimate of emissions from needleleaf trees plus secondary production from biogenic precursors. The overall result is a small (16%) model underestimate of the total primary + secondary biogenic acetone source in North America. Our analysis shows that North American primary + secondary anthropogenic acetone sources in the model (based on the EPA NEI 2005 inventory) are accurate to within approximately 20%. An optimized GEOS-Chem simulation incorporating the above findings captures 70% of the variance (R = 0.83) in the hourly measurements at the KCMP tall tower, with minimal bias. The resulting North American acetone source is 11 Tg a-1, including both primary emissions (5.5 Tg a-1) and secondary production (5.5 Tg a-1), and with roughly equal contributions from anthropogenic and biogenic sources. The North American acetone source alone is nearly as large as the total continental volatile organic compound (VOC) source from fossil fuel combustion. Using our optimized source estimates as a baseline, we evaluate the sensitivity of atmospheric acetone and peroxyacetyl nitrate (PAN) to shifts in natural and anthropogenic acetone sources over North America. Increased biogenic acetone emissions due to surface warming are likely to provide a significant offset to any future decrease in anthropogenic acetone emissions, particularly during summer.

  13. Process for the preparation of ethyl benzene

    DOEpatents

    Smith, L.A. Jr.; Arganbright, R.P.; Hearn, D.

    1995-12-19

    Ethyl benzene is produced in a catalyst bed under 0.25 to 50 atmospheres of pressure and at temperatures in the range of 50 C to 300 C, using as the catalyst a mole sieve characterized as acidic by feeding ethylene to the catalyst bed while benzene is conveniently added through the reflux to result in a molar excess present in the reactor to that required to react with ethylene, thereby reacting substantially all of the ethylene and recovering benzene as the principal overhead and ethyl benzene and diethyl benzene in the bottoms. The bottoms are fractionated, the ethyl benzene recovered and the bottoms are contacted with benzene in the liquid phase in a fixed bed straight pass reactor under conditions to transalkylate the benzene thereby converting most of the diethyl benzene to ethyl benzene which is again separated and recovered. 2 figs.

  14. Process for the preparation of ethyl benzene

    DOEpatents

    Smith, Jr., Lawrence A.; Arganbright, Robert P.; Hearn, Dennis

    1995-01-01

    Ethyl benzene is produced in a catalyst bed under 0.25 to 50 atmospheres of pressure and at temperatures in the range of 50.degree. C. to 300.degree. C., using as the catalyst a mole sieve characterized as acidic by feeding ethylene to the catalyst bed while benzene is conveniently added through the reflux to result in a molar excess present in the reactor to that required to react with ethylene, thereby reacting substantially all of the ethylene and recovering benzene as the principal overhead and ethyl benzene and diethyl benzene in the bottoms. The bottoms are fractionated, the ethyl benzene recovered and the bottoms are contacted with benzene in the liquid phase in a fixed bed straight pass reactor under conditions to transalkylate the benzene thereby converting most of the diethyl benzene to ethyl benzene which is again separated and recovered.

  15. 21 CFR 184.1295 - Ethyl formate.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... of concentrated sulfuric acid. Ethyl formate occurs naturally in some plant oils, fruits, and juices but does not occur naturally in the animal kingdom. (b) The ingredient meets the specifications of...

  16. 21 CFR 184.1295 - Ethyl formate.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    .... Ethyl formate occurs naturally in some plant oils, fruits, and juices but does not occur naturally in the animal kingdom. (b) The ingredient meets the specifications of the “Food Chemicals Codex,” 3d...

  17. 21 CFR 184.1295 - Ethyl formate.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... of concentrated sulfuric acid. Ethyl formate occurs naturally in some plant oils, fruits, and juices but does not occur naturally in the animal kingdom. (b) The ingredient meets the specifications of...

  18. Thermal formation of hydroxynitriles, precursors of hydroxyacids in astrophysical ice analogs: Acetone ((CH3)2Cdbnd O) and hydrogen cyanide (HCN) reactivity

    NASA Astrophysics Data System (ADS)

    Fresneau, Aurélien; Danger, Grégoire; Rimola, Albert; Duvernay, Fabrice; Theulé, Patrice; Chiavassa, Thierry

    2015-11-01

    Reactivity in astrophysical environments is still poorly understood. In this contribution, we investigate the thermal reactivity of interstellar ice analogs containing acetone ((CH3)2CO), ammonia (NH3), hydrogen cyanide (HCN) and water (H2O) by means of infrared spectroscopy and mass spectrometry techniques, complemented by quantum chemical calculations. We show that no reaction occurs in H2O:HCN:(CH3)2CO ices. Nevertheless, HCN does indeed react with acetone once activated by NH3 into CN- to form 2-hydroxy-2-methylpropanenitrile (HOsbnd C(CH3)2sbnd CN), with a calculated activation energy associated with the rate determining step of about 51 kJ mol-1. This reaction inhibits the formation of 2-aminopropan-2-ol (HOsbnd C(CH3)2sbnd NH2) from acetone and NH3, even in the presence of water, which is the first step of the Strecker synthesis to form 2-aminoisobutyric acid (NH2C(CH3)2COOH). However, HOsbnd C(CH3)2sbnd CN formation could be part of an alternative chemical pathway leading to 2-hydroxy-2-methyl-propanoic acid (HOC(CH3)2COOH), which could explain the presence of hydroxy acids in some meteorites.

  19. Synthesis of New Functionalized Indoles Based on Ethyl Indol-2-carboxylate.

    PubMed

    Boraei, Ahmed T A; El Ashry, El Sayed H; Barakat, Assem; Ghabbour, Hazem A

    2016-01-01

    Successful alkylations of the nitrogen of ethyl indol-2-carboxylate were carried out using aq. KOH in acetone. The respective N-alkylated acids could be obtained without separating the N-alkylated esters by increasing the amount of KOH and water. The use of NaOMe in methanol led to transesterification instead of the alkylation, while the use of NaOEt led to low yields of the N-alkylated acids. Hydrazinolysis of the ester gave indol-2-carbohydrazide which then was allowed to react with different aromatic aldehydes and ketones in ethanol catalyzed by acetic acid. Indol-2-thiosemicarbazide was used in a heterocyclization reaction to form thiazoles. The new structures were confirmed using NMR, mass spectrometry and X-ray single crystal analysis. PMID:26978331

  20. Methyl chloride

    Integrated Risk Information System (IRIS)

    Methyl chloride ; CASRN 74 - 87 - 3 ( 07 / 17 / 2001 ) Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for

  1. Methyl acrylate

    Integrated Risk Information System (IRIS)

    Methyl acrylate ; CASRN 96 - 33 - 3 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic Ef

  2. Methyl isocyanate

    Integrated Risk Information System (IRIS)

    Methyl isocyanate ; CASRN 624 - 83 - 9 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic

  3. Methyl iodide

    Integrated Risk Information System (IRIS)

    Methyl iodide ; CASRN 74 - 88 - 4 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic Effe

  4. Methyl parathion

    Integrated Risk Information System (IRIS)

    Methyl parathion ; CASRN 298 - 00 - 0 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic

  5. Methyl chlorocarbonate

    Integrated Risk Information System (IRIS)

    Methyl chlorocarbonate ; CASRN 79 - 22 - 1 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinog

  6. Methyl methacrylate

    Integrated Risk Information System (IRIS)

    Methyl methacrylate ; CASRN 80 - 62 - 6 ( 03 / 02 / 98 ) Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments f

  7. IRIS TOXICOLOGICAL REVIEW AND SUMMARY DOCUMENTS FOR ACETONE (EXTERNAL REVIEW DRAFT)

    EPA Science Inventory

    Acetone is produced endogenously in the human body, although usually under conditions of stress such as starvation or high levels of exertion. Acetone is also produced synthetically for a range of commercial processes, mostly as a solvent and intermediate in the synthesis of high...

  8. Multiresidue pesticide analysis of ginseng powders using acetonitrile- or acetone-based extraction, solid-phase extraction cleanup, and gas chromatography-mass spectrometry/selective ion monitoring (GC-MS/SIM) or -tandem mass spectrometry (GC-MS/MS).

    PubMed

    Wong, Jon W; Zhang, Kai; Tech, Katherine; Hayward, Douglas G; Krynitsky, Alexander J; Cassias, Irene; Schenck, Frank J; Banerjee, Kaushik; Dasgupta, Soma; Brown, Don

    2010-05-26

    A multiresidue method for the analysis of 168 pesticides in dried powdered ginseng has been developed using acetonitrile or acetone mixture (acetone/cyclohexane/ethyl acetate, 2:1:1 v/v/v) extraction, solid-phase extraction (SPE) cleanup with octyl-bonded silica (C(8)), graphitized carbon black/primary-secondary amine (GCB/PSA) sorbents and toluene, and capillary gas chromatography-mass spectrometry/selective ion monitoring (GC-MS/SIM) or -tandem mass spectrometry (GC-MS/MS). The geometric mean limits of quantitation (LOQs) were 53 and 6 microg/kg for the acetonitrile extraction and 48 and 7 microg/kg for the acetone-based extraction for GC-MS/SIM and GC-MS/MS, respectively. Mean percent recoveries and standard deviations from the ginseng fortified at 25, 100, and 500 microg/kg using GC-MS/SIM were 87 +/- 10, 88 +/- 8, and 86 +/- 10% from acetonitrile extracts and 88 +/- 13, 88 +/- 12, and 88 +/- 14% from acetone mixture extracts, respectively. The mean percent recoveries from the ginseng at the 25, 100, and 500 microg/kg levels using GC-MS/MS were 83 +/- 19, 90 +/- 13, and 89 +/- 11% from acetonitrile extracts and 98 +/- 20, 91 +/- 13, and 88 +/- 14% from acetone extracts, respectively. Twelve dried ginseng products were found to contain one or more of the following pesticides and their metabolites: BHCs (benzene hexachlorides, alpha-, beta-, gamma-, and delta-), chlorothalonil, chlorpyrifos, DDT (dichlorodiphenyl trichloroethane), dacthal, diazinon, iprodione, quintozene, and procymidone ranging from <1 to >4000 microg/kg. No significant differences were found between the two extraction solvents, and GC-MS/MS was found to be more specific and sensitive than GC-MS/SIM. The procedures described were shown to be effective in screening, identifying, confirming, and quantitating pesticides in commercial ginseng products. PMID:20225896

  9. Detection of acetone processing of castor bean mash for forensic investigation of ricin preparation methods.

    PubMed

    Kreuzer, Helen W; Wahl, Jon H; Metoyer, Candace N; Colburn, Heather A; Wahl, Karen L

    2010-07-01

    Samples containing the toxic castor bean protein ricin have been recently seized in connection with biocriminal activity. Analytical methods that enable investigators to determine how the samples were prepared and to match seized samples to potential source materials are needed. One commonly described crude ricin preparation method is acetone extraction of crushed castor beans. Here, we describe the use of solid-phase microextraction and headspace analysis to determine whether castor beans were processed by acetone extraction. We prepared acetone-extracted castor bean mash, along with controls of unextracted mash and mash extracted with nonacetone organic solvents. Samples of acetone-extracted mash and unextracted mash were stored in closed containers for up to 109 days at both room temperature and -20 degrees C, and in open containers at room temperature for up to 94 days. Acetone-extracted bean mash could consistently be statistically distinguished from controls, even after storage in open containers for 94 days. PMID:20345778

  10. Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation.

    PubMed

    Ganji, Masoud Darvish; Rezvani, Mahyar

    2013-03-01

    We have investigated the adsorption properties of acetone on zigzag single-walled BNNTs using density functional theory (DFT) calculations. The results obtained show that acetone is strongly bound to the outer surface of a (5,0) BNNT on the top site directly above the boron atom, with a binding energy of -96.16 kJ mol(-1) and a B-O binding distance of 1.654 Å. Our first-principles calculations also predict that the ability of zigzag BNNTs to adsorb acetone is significantly stronger than the corresponding ability of zigzag CNTs. A comparative investigation of BNNTs with different diameters indicated that the ability of the side walls of the tubes to adsorb acetone decreases significantly for nanotubes with larger diameters. Furthermore, the stability of the most stable acetone/BNNT complex was tested using ab initio molecular dynamics simulation at room temperature. PMID:23179768

  11. Integration of stable isotope and trace contaminant concentration for enhanced forensic acetone discrimination

    SciTech Connect

    Moran, James J.; Ehrhardt, Christopher J.; Wahl, Jon H.; Kreuzer, Helen W.; Wahl, Karen L.

    2013-07-18

    We analyzed 21 neat acetone samples from 15 different suppliers to demonstrate the utility of a coupled stable isotope and trace contaminant strategy for distinguishing forensically-relevant samples. By combining these two pieces of orthogonal data we could discriminate all of the acetones that were produced by the 15 different suppliers. Using stable isotope ratios alone, we were able to distinguish 9 acetone samples, while the remaining 12 fell into four clusters with highly similar signatures. Adding trace chemical contaminant information enhanced discrimination to 13 individual acetones with three residual clusters. The acetones within each cluster shared a common manufacturer and might, therefore, not be expected to be resolved. The data presented here demonstrates the power of combining orthogonal data sets to enhance sample fingerprinting and highlights the role disparate data could play in future forensic investigations.

  12. 40 CFR 721.10595 - Octadecen-1-aminium, N-ethyl-N,N-dimethy-, ethyl sulfate (1:1).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Octadecen-1-aminium, N-ethyl-N,N... Significant New Uses for Specific Chemical Substances § 721.10595 Octadecen-1-aminium, N-ethyl-N,N-dimethy... chemical substance identified as octadecen-1-aminium, N-ethyl-N,N-dimethy-, ethyl sulfate (1:1) (PMN...

  13. An acetone bio-sniffer (gas phase biosensor) enabling assessment of lipid metabolism from exhaled breath.

    PubMed

    Ye, Ming; Chien, Po-Jen; Toma, Koji; Arakawa, Takahiro; Mitsubayashi, Kohji

    2015-11-15

    Several volatile organic compounds (VOCs) are released from human breath or skin. Like chemical substances in blood or urine, some of these vapors can provide valuable information regarding the state of the human body. A highly sensitive acetone biochemical gas sensor (bio-sniffer) was developed and used to measure exhaled breath acetone concentration, and assess lipid metabolism based on breath acetone analysis. A fiber-optic biochemical gas sensing system was constructed by attaching a flow-cell with nicotinamide adenine dinucleotide (NADH)-dependent secondary alcohol dehydrogenase (S-ADH) immobilized membrane onto a fiber-optic NADH measurement system. The NADH measurement system utilizes an ultraviolet-light emitting diode with peak emission of 335 nm as an excitation light source. NADH is consumed by the enzymatic reaction of S-ADH, and the consumption is proportional to the concentration of acetone vapor. Phosphate buffer which contained NADH was circulated into the flow-cell to rinse products and the excessive substrates from the optode. The change of fluorescent emitted from NADH is analyzed by the PMT. Hence, fluorescence intensity decreased as the acetone concentration increased. The relationship between fluorescence intensity and acetone concentration was identified from 20 ppb to 5300 ppb. This interval included the concentration of acetone vapor in the breath of healthy people and those suffering from disorders of carbohydrate metabolism. Finally, the acetone bio-sniffer was used to measure breath acetone during an exercise stress test on an ergometer after a period of fasting. The concentration of acetone in breath was shown to significantly increase after exercise. This biosensor allows rapid, highly sensitive and selective measurement of lipid metabolism. PMID:26079672

  14. North American acetone sources determined from tall tower measurements and inverse modelling

    NASA Astrophysics Data System (ADS)

    Hu, L.; Millet, D. B.; Kim, S. Y.; Wells, K. C.; Griffis, T. J.; Fischer, E. V.; Helmig, D.; Hueber, J.; Curtis, A. J.

    2012-11-01

    We apply a full year of continuous atmospheric acetone measurements from the University of Minnesota tall tower Trace Gas Observatory (KCMP tall tower; 244 m a.g.l.), with a 0.5° × 0.667° GEOS-Chem nested grid simulation to develop quantitative new constraints on seasonal acetone sources over North America, and assess the corresponding impacts on atmospheric chemistry. Biogenic acetone emissions in the model are computed based on the MEGANv2.1 inventory. An inverse analysis of the tall tower observations implies a 37% underestimate of emissions from broadleaf trees, shrubs, and herbaceous plants, and an offsetting 40% overestimate of emissions from needleleaf trees plus secondary production from biogenic precursors. The overall result is a small (16%) model underestimate of the total primary + secondary biogenic acetone source in North America. Our analysis shows that North American primary + secondary anthropogenic acetone sources in the model (based on the EPA NEI 2005 inventory) are accurate to within approximately 20%. An optimized GEOS-Chem simulation incorporating the above findings captures 70% of the variance (R=0.83) in the hourly measurements at the KCMP tall tower, with minimal bias. The resulting North American acetone source is 10.9 Tg a-1, including both primary emissions (5.5 Tg a-1) and secondary production (5.5 Tg a-1), and with roughly equal contributions from anthropogenic and biogenic sources. The North American acetone source alone is nearly as large as the total continental volatile organic compound (VOC) source from fossil fuel combustion. Using our optimized source estimates as a baseline, we evaluate the atmospheric impact of some potential future shifts in acetone sources over North America. Increased biogenic acetone emissions due to surface warming are likely to provide a significant offset to any future decrease in anthropogenic acetone emissions, particularly during summer.

  15. Methyl 4-hydroxy-3-(3'-methyl-2'-butenyl)benzoate, major insecticidal principle from Piper guanacastensis.

    PubMed

    Pereda-Miranda, R; Bernard, C B; Durst, T; Arnason, J T; Sánchez-Vindas, P; Poveda, L; San Román, L

    1997-03-01

    The CHCl3-soluble extract of Piper guanacastensis (Piperaceae) was found to have noteworthy insecticidal activity to Aedes atropalpus mosquito larvae (LC50 80.5 micrograms/mL). Bioassay-guided fractionation afforded methyl 4-hydroxy-3-(3'-methyl-2'-butenyl)benzoate (1) as the major bioactive constituent (LC50 20.5 micrograms/mL). The separation of compound 1 from its transesterification artifact (2), ethyl 4-hydroxy-3-(3'-methyl-2'-butenyl)benzoate, was achieved by recycling reversed-phase HPLC. The flavonoids acacetin, chrysin, and pinostrobin were also isolated from the active fraction but did not display insecticidal properties. PMID:9090871

  16. Formation of halogenated acetones in the lower troposphere

    NASA Astrophysics Data System (ADS)

    Sattler, Tobias; Wittmer, Julian; Krause, Torsten; Schöler, Heinz Friedrich; Kamilli, Katharina; Held, Andreas; Zetzsch, Cornelius; Ofner, Johannes; Atlas, Elliot

    2015-04-01

    Western Australia is a semi-/arid region that is heavily influenced by climate change and agricultural land use. The area is known for its saline lakes with a wide range of hydrogeochemical parameters and consists of ephemeral saline and saline groundwater fed lakes with a pH range from 2.5 to 7.1. In 2012 a novel PTFE-chamber was setup directly on the lakes. The 1.5 m³ cubic chamber was made of UV transparent PTFE foil to permit photochemistry while preventing dilution of the air due to lateral wind transport. This experimental setup allows linking measured data directly to the chemistry of and above the salt lakes. Air samples were taken using stainless steel canisters and measured by GC-MS/ECD. Sediment, crust and water samples were taken for investigation of potential VOC and VOX emissions in the laboratory using GC-MS. Several lakes were investigated and canister samples were taken over the day to see diurnal variations. The first samples were collected at 6 a.m. and from this time every 2 hours a canister was filled with chamber air. Concentrations of chloroacetone up to 15 ppb and of bromoacetone up to 40 ppb in the air samples were detected. The concentrations vary over the day and display their highest values around noon. Soil and water samples showed a variety of highly volatile and semi-volatile VOC/VOX but no halogenated acetones. An abiotic formation of these VOC/VOX seems conclusive due to iron-catalysed reactions below the salt crust [1]. The salt crust is the interface through which VOC/VOX pass from soil/groundwater to the atmosphere where they were photochemically altered. This explains the finding of halo acetones only in the air samples and not in water and soil samples measured in the laboratory. The main forming pathway for these haloacetones is the direct halogenation due to atomic chlorine and bromine above the salt lakes [2]. A minor pathway is the atmospheric degradation of chloropropane and bromopropane [3]. These halopropanes were found

  17. Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate

    PubMed Central

    Pereira Silva, P. S.; Ghalib, Raza Murad; Mehdi, Sayed Hasan; Hashim, Rokiah; Sulaiman, Othman

    2009-01-01

    The crystal structure of the title compound, C15H14O6·H2O, has been redetermined from single-crystal X-ray data. The structure was originally determined by Peet et al. [J. Heterocycl. Chem. (1995), 32, 33–41] but the atomic coordinates were not reported or deposited in the Cambridge Structural Database. The ethyl substituent is disordered over two sites with refined occupancies of 0.815 (6) and 0.185 (6). The indeno group is almost planar [maximum deviation 0.0922 (14) Å] and makes an angle of 68.81 (4)° with the furan ring. The fused ring molecules are assembled in pairs by intermolecular O—H⋯O hydrogen bonds. The resulting dimers are also hydrogen bonded to the water molecules, forming double-stranded chains running along the a axis. PMID:21578232

  18. Conditioned Place Preference to Acetone Inhalation and the Effects on Locomotor Behavior and 18FDG Uptake

    SciTech Connect

    Pai, J.C.; Dewey, S.L.; Schiffer, W.; Lee, D.

    2006-01-01

    Acetone is a component in many inhalants that have been widely abused. While other solvents have addictive potential, such as toluene, it is unclear whether acetone alone contains addictive properties. The locomotor, relative glucose metabolism and abusive effects of acetone inhalation were studied in animals using the conditioned place preference (CPP) paradigm and [18F]2-fluorodeoxy-D-glucose (18FDG) imaging. The CPP apparatus contains two distinct conditioning chambers and a middle adaptation chamber, each lined with photocells to monitor locomotor activity. Adolescent Sprague-Dawley rats (n=16; 90-110 g) were paired with acetone in least preferred conditioning chamber, determined on the pretest day. The animals were exposed to a 10,000 ppm dose for an hour, alternating days with air. A CPP test was conducted after the 3rd, 6th and 12th pairing. In these same animals, the relative glucose metabolism effects were determined using positron emission tomography (PET) imaging with 18FDG. Following the 3rd pairing, there was a significant aversion to the acetone paired chamber (190.9 ± 13.7 sec and 241.7 ± 16.9 sec, acetone and air, respectively). After the 6th pairing, there was no significant preference observed with equal time spent in each chamber (222 ± 21 sec and 207 ± 20 sec, acetone and air-paired, respectively). A similar trend was observed after the 12th pairing (213 ± 21 sec and 221 ± 22 sec, acetone and air-paired, respectively). Locomotor analysis indicated a significant decrease (p<0.05) from air pairings to acetone pairings on the first and sixth pairings. The observed locomotor activity was characteristic of central nervous system (CNS) depressants, without showing clear abusive effects in this CPP model. In these studies, acetone vapors were not as reinforcing as other solvents, shown by overall lack of preference for the acetone paired side of the chamber. PET imaging indicated a regionally specific distribution of 18FDG uptake following

  19. A Portable Real-Time Ringdown Breath Acetone Analyzer: Toward Potential Diabetic Screening and Management.

    PubMed

    Jiang, Chenyu; Sun, Meixiu; Wang, Zhennan; Chen, Zhuying; Zhao, Xiaomeng; Yuan, Yuan; Li, Yingxin; Wang, Chuji

    2016-01-01

    Breath analysis has been considered a suitable tool to evaluate diseases of the respiratory system and those that involve metabolic changes, such as diabetes. Breath acetone has long been known as a biomarker for diabetes. However, the results from published data by far have been inconclusive regarding whether breath acetone is a reliable index of diabetic screening. Large variations exist among the results of different studies because there has been no "best-practice method" for breath-acetone measurements as a result of technical problems of sampling and analysis. In this mini-review, we update the current status of our development of a laser-based breath acetone analyzer toward real-time, one-line diabetic screening and a point-of-care instrument for diabetic management. An integrated standalone breath acetone analyzer based on the cavity ringdown spectroscopy technique has been developed. The instrument was validated by using the certificated gas chromatography-mass spectrometry. The linear fittings suggest that the obtained acetone concentrations via both methods are consistent. Breath samples from each individual subject under various conditions in total, 1257 breath samples were taken from 22 Type 1 diabetic (T1D) patients, 312 Type 2 diabetic (T2D) patients, which is one of the largest numbers of T2D subjects ever used in a single study, and 52 non-diabetic healthy subjects. Simultaneous blood glucose (BG) levels were also tested using a standard diabetic management BG meter. The mean breath acetone concentrations were determined to be 4.9 ± 16 ppm (22 T1D), and 1.5 ± 1.3 ppm (312 T2D), which are about 4.5 and 1.4 times of the one in the 42 non-diabetic healthy subjects, 1.1 ± 0.5 ppm, respectively. A preliminary quantitative correlation (R = 0.56, p < 0.05) between the mean individual breath acetone concentration and the mean individual BG levels does exist in 20 T1D subjects with no ketoacidosis. No direct correlation is observed in T1D subjects, T2D

  20. Theoretical and experimental investigation of electron collisions with acetone

    NASA Astrophysics Data System (ADS)

    Homem, M. G. P.; Iga, I.; da Silva, L. A.; Ferraz, J. R.; Machado, L. E.; de Souza, G. L. C.; da Mata, V. A. S.; Brescansin, L. M.; Lucchese, R. R.; Lee, M.-T.

    2015-09-01

    We report a joint theoretical-experimental investigation on elastic electron scattering by acetone in the low- and intermediate-energy regions. More specifically, experimental differential, integral, and momentum-transfer cross sections are given in the 30-800 eV and 10∘-120∘ ranges. Theoretical cross sections are reported in the 1-500 eV interval. The experimental differential cross sections were determined using a crossed electron-beam-molecular-beam geometry, whereas the absolute values of the cross sections were obtained using the relative-flow technique. Theoretically, a complex optical potential derived from a Hartree-Fock molecular wave function was used to represent the collision dynamics, and a single-center expansion method combined with the Padé approximant technique was used to solve the scattering equations. Our experimental cross-section data are in generally good agreement with the present calculated data. Also, our calculated grand-total and total absorption cross sections are in good agreement with the experimental results reported in the literature. Nevertheless, our calculations have revealed a strong shape resonance in the 2B2 scattering channel not clearly seen in the experimental results. Possible reasons for this fact are also discussed.

  1. Derivatization reaction-based surface-enhanced Raman scattering (SERS) for detection of trace acetone.

    PubMed

    Zheng, Ying; Chen, Zhuo; Zheng, Chengbin; Lee, Yong-Ill; Hou, Xiandeng; Wu, Li; Tian, Yunfei

    2016-08-01

    A facile method was developed for determination of trace volatile acetone by coupling a derivatization reaction to surface-enhanced Raman scattering (SERS). With iodide modified Ag nanoparticles (Ag IMNPs) as the SERS substrate, acetone without obvious Raman signal could be converted to SERS-sensitive species via a chemical derivatization reaction with 2,4-dinitrophenylhydrazine (2,4-DNPH). In addition, acetone can be effectively separated from liquid phase with a purge-sampling device and then any serious interference from sample matrices can be significantly reduced. The optimal conditions for the derivatization reaction and the SERS analysis were investigated in detail, and the selectivity and reproducibility of this method were also evaluated. Under the optimal conditions, the limit of detection (LOD) for acetone was 5mgL(-1) or 0.09mM (3σ). The relative standard deviation (RSD) for 80mgL(-1) acetone (n=9) was 1.7%. This method was successfully used for the determination of acetone in artificial urine and human urine samples with spiked recoveries ranging from 92% to 110%. The present method is convenient, sensitive, selective, reliable and suitable for analysis of trace acetone, and it could have a promising clinical application in early diabetes diagnosis. PMID:27216660

  2. PPy/PMMA/PEG-based sensor for low-concentration acetone detection

    NASA Astrophysics Data System (ADS)

    Daneshkhah, A.; Shrestha, S.; Agarwal, M.; Varahramyan, K.

    2014-05-01

    A polymer pellet-based sensor device comprised of polypyrrole (PPy), polymethyl methacrylate (PMMA) and polyethylene glycol (PEG), its fabrication methods, and the experimental results for low-concentration acetone detection are presented. The design consists of a double layer pellet, where the top layer consists of PPy/PMMA and the bottom layer is composed of PPy/PMMA/PEG. Both sets of material compositions are synthesized by readily realizable chemical polymerization techniques. The mechanism of the sensor operation is based on the change in resistance of PPy and the swelling of PMMA when exposed to acetone, thereby changing the resistance of the layers. The resistances measured on the two layers, and across the pellet, are taken as the three output signals of the sensor. Because the PPy/PMMA and PPy/PMMA/PEG layers respond differently to acetone, as well as to other volatile organic compounds, it is demonstrated that the three output signals can allow the presented sensor to have a better sensitivity and selectivity than previously reported devices. Materials characterizations show formation of new composite with PPy/PMMA/PEG. Material response at various concentrations of acetone was conducted using quartz crystal microbalance (QCM). It was observed that the frequency decreased by 98 Hz for 290 ppm of acetone and by 411 Hz for 1160 ppm. Experimental results with a double layer pellet of PPy/PMMA and PPy/PMMA/PEG show an improved selectivity of acetone over ethanol. The reported acetone sensor is applicable for biomedical and other applications.

  3. Protein precipitation of diluted samples in SDS-containing buffer with acetone leads to higher protein recovery and reproducibility in comparison with TCA/acetone approach.

    PubMed

    Santa, Cátia; Anjo, Sandra I; Manadas, Bruno

    2016-07-01

    Proteomic approaches are extremely valuable in many fields of research, where mass spectrometry methods have gained an increasing interest, especially because of the ability to perform quantitative analysis. Nonetheless, sample preparation prior to mass spectrometry analysis is of the utmost importance. In this work, two protein precipitation approaches, widely used for cleaning and concentrating protein samples, were tested and compared in very diluted samples solubilized in a strong buffer (containing SDS). The amount of protein recovered after acetone and TCA/acetone precipitation was assessed, as well as the protein identification and relative quantification by SWATH-MS yields were compared with the results from the same sample without precipitation. From this study, it was possible to conclude that in the case of diluted samples in denaturing buffers, the use of cold acetone as precipitation protocol is more favourable than the use of TCA/acetone in terms of reproducibility in protein recovery and number of identified and quantified proteins. Furthermore, the reproducibility in relative quantification of the proteins is even higher in samples precipitated with acetone compared with the original sample. PMID:27094026

  4. Comment on "Can existing models quantitatively describe the mixing behavior of acetone with water" [J. Chem. Phys. 130, 124516 (2009)].

    PubMed

    Kang, Myungshim; Perera, Aurelien; Smith, Paul E

    2009-10-21

    A recent publication indicated that simulations of acetone-water mixtures using the KBFF model for acetone indicate demixing at mole fractions less than 0.28 of acetone, in disagreement with experiment and two previously published studies. Here, we indicate some inconsistancies in the current study which could help to explain these differences. PMID:20568888

  5. Evaluation of Tribulus terrestris Linn (Zygophyllaceae) acetone extract for larvicidal and repellence activity against mosquito vectors.

    PubMed

    Singh, S P; Raghavendra, K; Singh, R K; Mohanty, S S; Dash, A P

    2008-12-01

    Acetone extracts of leaves and seeds from the Tribulus terrestris (Zygophyllaceae) were tested against mature and immature different mosquito vectors under laboratory condition. The extract showed strong larvicidal, properties 100 per cent mortality in the 3rd-instar larvae was observed in the bioassays with An. culicifacies Giles species A, An. stephensi Liston, Culex quinquefasciatus Say and Aedes aegypti Linn, against 200 ppm of the leaf acetone extract and 100 ppm seed acetone extract. The LC50 values of leaf acetone extract estimated for 3rd-instars An. culicifacies species A, An. stephensi, Cx. quinquefasciatus and Ae. aegypti after 24 hour of exposure were 117, 124, 168 and 185 ppm respectively. The LC50 values of seed acetone extract estimated for 3rd-instars An. culicifacies species A, An. stephensi, Cx. quinquefasciatus and Ae. aegypti after 24 hour of exposure were 100, 72, 91 and 91 ppm respectively. It is confirmed from the LC50 values that the seed acetone extract of T. terrestris is more effective compared to leaf extracts. A significant (P<0.004) higher concentration of acetone extract leaf was required to kill equal number of larvae i.e. against acetone extract of seed. The seed acetone extract showed strong repellent activity against adults mosquitoes. Per cent protection obtained against Anopheles culicifacies species A 100% repellency in 1 h, 6 h; Anopheles stephensi 100% repellency in 0 h, 4 h, 6 h; and Culex quinquefasciatus 100% repellency in 0 h, 2 h, 4 h, at 10% concentration respectively. Against Deet- 2.5% An. culicifacies Giles species A has shown 100% repellency in 1 h, 2 h, 6 h, An. stephensi Liston 99% repellency in 4 h, and Culex quinquefasciatus Say has shown 100% repellency in 1 h, 2 h. PMID:19579717

  6. North American acetone sources determined from tall tower measurements and inverse modelling

    NASA Astrophysics Data System (ADS)

    Hu, L.; Millet, D. B.; Kim, S.; Wells, K. C.; Griffis, T. J.; Helmig, D.; Fischer, E. V.

    2012-12-01

    Acetone ((CH3)2CO) plays an important role in the atmosphere as a source of peroxyacetylnitrate (PAN) and hydrogen oxide radicals (HOx). We apply a full year of continuous atmospheric acetone measurements from the University of Minnesota tall tower Trace Gas Observatory (KCMP tall tower; 244m a.g.l.), with a 0.5° × 0.667° GEOS-Chem nested grid simulation to develop quantitative new constraints on seasonal acetone sources over North America, and assess the corresponding impacts on atmospheric chemistry. Biogenic acetone emissions in the model are computed based on the MEGANv2.1 inventory, and an inverse analysis of the tall tower observations implies a 37% underestimate of emissions from broadleaf trees, shrubs, and herbaceous plants, and an offsetting 40% overestimate of emissions from needleleaf trees plus secondary production from biogenic precursors. The overall result is a small (15%) model underestimate of the total primary + secondary biogenic acetone source in North America. Our analysis shows that North American primary + secondary anthropogenic acetone sources in the model (based on EPA's NEI 2005 inventory) are accurate to within approximately 20%. An optimized GEOS-Chem simulation incorporating the above findings captures 70% of the variance (R = 0.83) in the hourly measurements at KCMP tall tower, with minimal bias. The resulting North American acetone source is 10.9 Tg/y, including both primary emissions and secondary production, with roughly equal contributions from anthropogenic and biogenic sources. The North American acetone source is nearly as large (75%) as the total continental VOC source from fossil fuel combustion. We find during winter that acetone in the US Upper Midwest arises mainly from sources outside North America (50%), with primary (15%) and secondary (29%) anthropogenic sources within North America also important. During summer, North American biogenic sources predominate (47% primary; 14% secondary), with anthropogenic sources

  7. 40 CFR 721.10244 - Phosphonic acid, P-[2-[bis(2-hydroxyethyl)amino]ethyl]-, 2-[bis(2- chloroethoxy)phosphinyl]ethyl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phosphonic acid, P- ethyl]-, 2- ethyl... New Uses for Specific Chemical Substances § 721.10244 Phosphonic acid, P- ethyl]-, 2- ethyl 2... substance identified as phosphonic acid, P- ethyl]-, 2- ethyl 2-chloroethyl ester (PMN P-09-195; CAS...

  8. 40 CFR 721.10244 - Phosphonic acid, P-[2-[bis(2-hydroxyethyl)amino]ethyl]-, 2-[bis(2- chloroethoxy)phosphinyl]ethyl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Phosphonic acid, P- ethyl]-, 2- ethyl... New Uses for Specific Chemical Substances § 721.10244 Phosphonic acid, P- ethyl]-, 2- ethyl 2... substance identified as phosphonic acid, P- ethyl]-, 2- ethyl 2-chloroethyl ester (PMN P-09-195; CAS...

  9. 40 CFR 721.10244 - Phosphonic acid, P-[2-[bis(2-hydroxyethyl)amino]ethyl]-, 2-[bis(2- chloroethoxy)phosphinyl]ethyl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phosphonic acid, P- ethyl]-, 2- ethyl... New Uses for Specific Chemical Substances § 721.10244 Phosphonic acid, P- ethyl]-, 2- ethyl 2... substance identified as phosphonic acid, P- ethyl]-, 2- ethyl 2-chloroethyl ester (PMN P-09-195; CAS...

  10. Characteristics of acetone cluster ion beam for surface processing and modification

    NASA Astrophysics Data System (ADS)

    Ryuto, H.; Kakumoto, Y.; Takeuchi, M.; Takaoka, G. H.

    2014-02-01

    An acetone cluster ion beam was produced by the adiabatic expansion method without using helium as a support gas. The cluster source for the production of ethanol clusters was replaced with that sealed with metal gaskets. The Laval nozzle for the production of ethanol clusters was also replaced with a stainless steel conical nozzle. The cluster size distributions of the acetone cluster ion beams had mean values approximately at 2 × 103 molecules and increased with source pressure. The typical beam current density of the acetone cluster ion beam was approximately 0.5 μA/cm2.

  11. Methyl gallate.

    PubMed

    Bebout, Deborah; Pagola, Silvina

    2009-01-01

    THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND (SYSTEMATIC NAME: methyl 3,4,5-trihydroxy-benzoate), C(8)H(8)O(5), is composed of essentially planar mol-ecules [maximum departures from the mean carbon and oxygen skeleton plane of 0.0348 (10) Å]. The H atoms of the three hydroxyl groups, which function as hydrogen-bond donors and acceptors simultaneously, are oriented in the same direction around the aromatic ring. In addition to two intra-molecular hydrogen bonds, each mol-ecule is hydrogen bonded to six others, creating a three-dimensional hydrogen-bonded network. PMID:21581923

  12. Methyl gallate

    PubMed Central

    Bebout, Deborah; Pagola, Silvina

    2009-01-01

    The crystal structure of the title compound (systematic name: methyl 3,4,5-trihydroxy­benzoate), C8H8O5, is composed of essentially planar mol­ecules [maximum departures from the mean carbon and oxygen skeleton plane of 0.0348 (10) Å]. The H atoms of the three hydroxyl groups, which function as hydrogen-bond donors and acceptors simultaneously, are oriented in the same direction around the aromatic ring. In addition to two intra­molecular hydrogen bonds, each mol­ecule is hydrogen bonded to six others, creating a three-dimensional hydrogen-bonded network. PMID:21581923

  13. {4-Bromo-2-[(2-{(ethyl­sulfan­yl)[(2-oxido­benzyl­idene-κO)amino-κN]methyl­idene}hydrazinyl­idene-κN 1)meth­yl]phenolato-κO}(ethanol-κO)dioxido­uranium(VI)

    PubMed Central

    Centore, Roberto; Ahmadi, Mehdi; Peluso, Andrea

    2013-01-01

    In the title complex, [U(C17H14BrN3O2S)O2(C2H5OH)], the UVI cation has a distorted penta­gonal–bipyramidal environment with the penta­gonal plane defined by two N and two O atoms of the tetra­dentate Schiff base ligand and the O atom of the ethanol mol­ecule. Two oxide O atoms occupy the axial positions. The azomethine C=N group and the Br atom are disordered over two positions in a 0.8356 (18):0.1644 (18) ratio. The ethyl­thiolyl group is disordered over three conformations in a 0.8356 (18):0.085 (6):0.079 (6) ratio, and the ethanol ligand is also disordered over three orientations in a 0.470 (16):0.277 (19):0.253 (18) ratio. In the crystal, mol­ecules form centrosymmetric dimers through hydrogen bonding between ethanol O—H donors and phenolate O-atom acceptors. Weak C—H⋯O inter­actions consolidate the crystal packing. PMID:24046549

  14. Polypyrrole nanoparticles fabricated via Triton X-100 micelles template approach and their acetone gas sensing property

    NASA Astrophysics Data System (ADS)

    Li, Fake; Li, Hang; Jiang, Hongmin; Zhang, Kejun; Chang, Kai; Jia, Shuangrong; Jiang, Wenbin; Shang, Ya; Lu, Weiping; Deng, Shaoli; Chen, Ming

    2013-09-01

    Nano-scaled polypyrrole (PPy) particles have been successfully synthesized with the help of Triton X-100 micelles via soft template approach. The polypyrrole nanoparticles have been spin-coated on surface acoustic wave (SAW) transducers to demonstrate their sensing capability toward acetone gas exposure. Field Emission Scanning Electron Microscopes (FE-SEM) and Fourier transform infrared (FT-IR) spectroscopy have been utilized to characterize these PPy nanoparticles. The PPy nanoparticles have an average diameter of 95 nm. The responses of the sensors are linearly associated with the acetone concentrations in the range from 5.5 ppm to 80 ppm. In response to 5.5 ppm acetone exposure, the response and recovery time are 9 s and 8.3 s, respectively. SAW sensors coated with PPy nanoparticles were potentially useful to detect acetone.

  15. Novel fatty acid methyl esters from the actinomycete Micromonospora aurantiaca

    PubMed Central

    Bruns, Hilke; Riclea, Ramona

    2011-01-01

    Summary The volatiles released by Micromonospora aurantiaca were collected by means of a closed-loop stripping apparatus (CLSA) and analysed by GC–MS. The headspace extracts contained more than 90 compounds from different classes. Fatty acid methyl esters (FAMEs) comprised the major compound class including saturated unbranched, monomethyl and dimethyl branched FAMEs in diverse structural variants: Unbranched, α-branched, γ-branched, (ω−1)-branched, (ω−2)-branched, α- and (ω−1)-branched, γ- and (ω−1)-branched, γ- and (ω−2)-branched, and γ- and (ω−3)-branched FAMEs. FAMEs of the last three types have not been described from natural sources before. The structures for all FAMEs have been suggested based on their mass spectra and on a retention index increment system and verified by the synthesis of key reference compounds. In addition, the structures of two FAMEs, methyl 4,8-dimethyldodecanoate and the ethyl-branched compound methyl 8-ethyl-4-methyldodecanoate were deduced from their mass spectra. Feeding experiments with isotopically labelled [2H10]leucine, [2H10]isoleucine, [2H8]valine, [2H5]sodium propionate, and [methyl-2H3]methionine demonstrated that the responsible fatty acid synthase (FAS) can use different branched and unbranched starter units and is able to incorporate methylmalonyl-CoA elongation units for internal methyl branches in various chain positions, while the methyl ester function is derived from S-adenosyl methionine (SAM). PMID:22238549

  16. Elastic electron scattering by ethyl vinyl ether

    SciTech Connect

    Khakoo, M. A.; Hong, L.; Kim, B.; Winstead, C.; McKoy, V.

    2010-02-15

    We report measured and calculated results for elastic scattering of low-energy electrons by ethyl vinyl ether (ethoxyethene), a prototype system for studying indirect dissociative attachment processes that may play a role in DNA damage. The integral cross section displays the expected {pi}{sup *} shape resonance. The agreement between the calculated and measured cross sections is generally good.

  17. Ethyl p-nitrophenyl phenylphosphorothioate (EPN)

    Integrated Risk Information System (IRIS)

    Ethyl p - nitrophenyl phenylphosphorothioate ( EPN ) ; CASRN 2104 - 64 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Ha

  18. 21 CFR 184.1295 - Ethyl formate.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 3 2010-04-01 2009-04-01 true Ethyl formate. 184.1295 Section 184.1295 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) DIRECT FOOD SUBSTANCES AFFIRMED AS GENERALLY RECOGNIZED AS SAFE Listing of Specific Substances Affirmed as GRAS §...

  19. 21 CFR 184.1295 - Ethyl formate.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 3 2013-04-01 2013-04-01 false Ethyl formate. 184.1295 Section 184.1295 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) DIRECT FOOD SUBSTANCES AFFIRMED AS GENERALLY RECOGNIZED AS SAFE Listing of Specific Substances Affirmed as GRAS §...

  20. 49 CFR 173.322 - Ethyl chloride.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 49 Transportation 2 2013-10-01 2013-10-01 false Ethyl chloride. 173.322 Section 173.322 Transportation Other Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS MATERIALS REGULATIONS SHIPPERS-GENERAL REQUIREMENTS FOR SHIPMENTS AND PACKAGINGS Gases; Preparation...

  1. Manufacturing Ethyl Acetate From Fermentation Ethanol

    NASA Technical Reports Server (NTRS)

    Rohatgi, Naresh K.; Ingham, John D.

    1991-01-01

    Conceptual process uses dilute product of fermentation instead of concentrated ethanol. Low-concentration ethanol, extracted by vacuum from fermentation tank, and acetic acid constitutes feedstock for catalytic reaction. Product of reaction goes through steps that increases ethyl acetate content to 93 percent by weight. To conserve energy, heat exchangers recycle waste heat to preheat process streams at various points.

  2. Striations in an ethyl alcohol glow discharge

    NASA Astrophysics Data System (ADS)

    Reyes, P. G.; Gómez, A.; Torres, C.; Martínez, H.; Castillo, F.; Vergara, J.

    2015-03-01

    This research shows the behavior of striations in glow discharge generated with high purity ethyl alcohol at a pressure of 0.6 Torr. This paper present the number of striations as a function of the of current and voltage discharge.

  3. Preparation and properties of low boiling point of alcohol and acetone-based magnetic fluid

    NASA Astrophysics Data System (ADS)

    Fujita, T.; Miyazaki, T.; Nishiyama, H.; Jeyadevan, B.

    1999-07-01

    Ultra-fine magnetic particles are difficult to be dispersed in low boiling point solvents such as alcohol (C 1-C 4) and acetone. In this paper, we report the preparation methods of several alcohol and acetone-based magnetic fluids. The stability of magnetic fluid depended on the HLB (hydrophile-lipophile balance) of the solvent and alkyl chain lengths of organic layers. The fluid was most stable only when the HLB value of surfactant and the solvents are similar.

  4. The Marangoni convection induced by acetone desorption from the falling soap film

    NASA Astrophysics Data System (ADS)

    Sha, Yong; Li, Zhangyun; Wang, Yongyi; Huang, Jiali

    2012-05-01

    By means of the falling soap film tunnel and the Schlieren optical method, the Marangoni convection were observed directly in the immediate interfacial neighborhood during the desorption process of acetone from the falling soap film. Moreover, the hydraulic characteristics of the falling soap film tunnel, the acetone concentration, the surface tension of the soap liquid and the mass transfer has been investigated in details through the experimental or theoretical method.

  5. KI-catalyzed α-acyloxylation of acetone with carboxylic acids.

    PubMed

    Wu, Ya-Dong; Huang, Bei; Zhang, Yue-Xin; Wang, Xiao-Xu; Dai, Jian-Jun; Xu, Jun; Xu, Hua-Jian

    2016-07-01

    The KI-catalyzed reaction of acetone with aromatic carboxylic acids is achieved, leading to α-acyloxycarbonyl compounds in good to excellent yields under mild reaction conditions. The present method exhibits good functional-group compatibility. Notably, this reaction system is even suitable for cinnamic acid, 3-phenylpropiolic acid and 4-phenylbutanoic acid. A kinetic isotope effect (KIE) study indicates that C-H cleavage of the acetone is the rate-limiting step in the catalytic cycle. PMID:27251323

  6. Adsorption and plasma-catalytic oxidation of acetone over zeolite-supported silver catalyst

    NASA Astrophysics Data System (ADS)

    Trinh, Quang Hung; Sanjeeva Gandhi, M.; Mok, Young Sun

    2015-01-01

    The abatement of acetone using a combination of non-thermal plasma, catalysis and adsorption was investigated in a dielectric barrier discharge plasma reactor packed with silver-coated zeolite pellets serving as both adsorbent and catalyst. The removal of acetone in this reactor system was carried out by cyclic operation comprising two repetitive steps, namely, adsorption followed by plasma-catalytic oxidation. The effects of the zeolite-supported silver catalyst on the reduction of unwanted ozone emission and the behavior for the formation of gaseous byproducts were examined. The experimental results showed that the zeolite-supported catalyst had a high acetone adsorption capacity of 1.07 mmol g-1 at 25 °C. Acetone with a concentration of 300 ppm was removed from the gas stream and enriched on the zeolite surface during the adsorption step of the cyclic process (100 min). In the succeeding step, the adsorbed acetone was plasma-catalytically treated under oxygen-flowing atmosphere to recover the adsorption capability of the surface. The plasma-catalytic oxidation of the acetone adsorbed in the previous 100 min adsorption step was completed in 15 min. The abatement of acetone by the cyclic adsorption and plasma-catalytic oxidation process was able to increase the performance of the reactor with respect to the energy efficiency, compared to the case of continuous plasma-catalytic treatment. The use of the zeolite-supported silver catalyst largely decreased the emission of unreacted ozone and increased the amount of gaseous byproducts such as carbon oxides and aldehydes due to the enhanced oxidation of the adsorbed acetone and intermediates.

  7. Electrocatalytic reduction of acetone in a proton-exchange-membrane reactor: a model reaction for the electrocatalytic reduction of biomass.

    PubMed

    Green, Sara K; Tompsett, Geoffrey A; Kim, Hyung Ju; Bae Kim, Won; Huber, George W

    2012-12-01

    Acetone was electrocatalytically reduced to isopropanol in a proton-exchange-membrane (PEM) reactor on an unsupported platinum cathode. Protons needed for the reduction were produced on the unsupported Pt-Ru anode from either hydrogen gas or electrolysis of water. The current efficiency (the ratio of current contributing to the desired chemical reaction to the overall current) and reaction rate for acetone conversion increased with increasing temperature or applied voltage for the electrocatalytic acetone/water system. The reaction rate and current efficiency went through a maximum with respect to acetone concentration. The reaction rate for acetone conversion increased with increasing temperature for the electrocatalytic acetone/hydrogen system. Increasing the applied voltage for the electrocatalytic acetone/hydrogen system decreased the current efficiency due to production of hydrogen gas. Results from this study demonstrate the commercial feasibility of using PEM reactors to electrocatalytically reduce biomass-derived oxygenates into renewable fuels and chemicals. PMID:22961747

  8. The carbomethylation of arylacrylamides leading to 3-ethyl-3-substituted indolin-2-one by cascade radical addition/cyclization.

    PubMed

    Dai, Qiang; Yu, Jintao; Jiang, Yan; Guo, Songjin; Yang, Haitao; Cheng, Jiang

    2014-04-14

    An FeCl2-promoted carbomethylation of arylacrylamides by di-tert-butyl peroxide (DTBP) is achieved, leading to 3-ethyl-3-substituted indolin-2-one in high yield. The reaction tolerates a series of functional groups, such as cyano, nitro, ethyloxy carbonyl, bromo, chloro, and trifluoromethyl groups. The radical methylation and arylation of the alkenyl group are involved in this reaction. PMID:24589915

  9. Acetone and monoterpene emissions from the boreal forest in northern Europe

    NASA Astrophysics Data System (ADS)

    Janson, Robert; de Serves, Claes

    Acetone is a ubiquitous component of the atmosphere which, by its photolysis, can play an important role in photochemical reactions in the free troposphere. This paper investigates the biogenic source of acetone from Scots pine ( Pinus sylvestris) and Norway spruce ( Picea abies) in the Scandinavian boreal zone. Branch emission measurements of acetone, monoterpenes, and isoprene were made with an all-Teflon flow-through branch chamber from five specimens of Scots pine at three sites in Sweden and Finland, and from one specimen of Norway spruce at one site in Sweden. Acetone samples were taken with SepPak™ DNPH cartridges, monoterpenes with Tenax TA, and isoprene with 3 l electropolished canisters. Acetone was found to dominate the carbonyl emission of both Scots pine and Norway spruce, as large as the monoterpene emissions and for Norway spruce, as the isoprene emission. The average standard emission rate (30°C) and average β-coefficient for the temperature correlation for 5 specimens of Scots pine were 870 ng C gdw -1 h -1 (gdw=gram dry weight) and 0.12, respectively. For the monoterpenes the values were 900 ng C gdw -1 h -1 and 0.12, respectively. The standard emission rate (30°C) for acetone from Norway spruce was 265 ng C gdw -1 h -1, but the sparsity of data, along with the unusual weather conditions at the time of the measurements, precludes the establishment of a summertime best estimate emission factor.

  10. Home-made Detection Device for a Mixture of Ethanol and Acetone

    PubMed Central

    Reungchaiwat, Amnat; Wongchanapiboon, Teerapol; Liawruangrath, Saisunee; Phanichphant, Sukon

    2007-01-01

    A device for the detection and determination of ethanol and acetone was constructed, consisting of a packed column, a chamber with a sensor head, 2 dc power supplies, a multimeter and a computer. A commercially available TGS 822 detector head (Figaro Company Limited) was used as the sensor head. The TGS 822 detector consists of a SnO2 thick film deposited on the surface of an alumina ceramic tube which contains a heating element inside. An analytical column was coupled with the setup to enhance the separation of ethanol and acetone before they reached the sensor head. Optimum system conditions for detection of ethanol and acetone were achieved by varying the flow rate of the carrier gas, voltage of the heating coil (VH), voltage of the circuit sensor (VC), load resistance of the circuit sensor (RL) and the injector port temperature. The flow of the carrier gas was 15 mL/min; the circuit conditions were VH = 5.5 V, VC = 20 V, RL = 68 kΩ; and the injection port temperature was 150°C. Under these conditions the retention times (tR) for ethanol and acetone were 1.95 and 0.57 minutes, respectively. Calibration graphs were obtained for ethanol and acetone over the concentration range of 10 to 160 mg/L. The limits of detection (LOD) for ethanol and acetone were 9.25 mg/L and 4.41 mg/L respectively.

  11. A study of global atmospheric budget and distribution of acetone using global atmospheric model STOCHEM-CRI

    NASA Astrophysics Data System (ADS)

    Khan, M. A. H.; Cooke, M. C.; Utembe, S. R.; Archibald, A. T.; Maxwell, P.; Morris, W. C.; Xiao, P.; Derwent, R. G.; Jenkin, M. E.; Percival, C. J.; Walsh, R. C.; Young, T. D. S.; Simmonds, P. G.; Nickless, G.; O'Doherty, S.; Shallcross, D. E.

    2015-07-01

    The impact of including a more detailed VOC oxidation scheme (CRI v2-R5) with a multi-generational approach for simulating tropospheric acetone is investigated using a 3-D global model, STOCHEM-CRI. The CRI v2-R5 mechanism contains photochemical production of acetone from monoterpenes which account for 64% (46.8 Tg/yr) of the global acetone sources in STOCHEM-CRI. Both photolysis and oxidation by OH in the troposphere contributes equally (42%, each) and dry deposition contributes 16% of the atmospheric sinks of acetone. The tropospheric life-time and the global burden of acetone are found to be 18 days and 3.5 Tg, respectively, these values being close to those reported in the study of Jacob et al. (2002). A dataset of aircraft campaign measurements are used to evaluate the inclusion of acetone formation from monoterpenes in the CRI v2-R5 mechanism used in STOCHEM-CRI. The overall comparison between measurements and models show that the parameterised approach in STOCHEM-NAM (no acetone formation from monoterpenes) underpredicts the mixing ratios of acetone in the atmosphere. However, using a detailed monoterpene oxidation mechanism forming acetone has brought the STOCHEM-CRI into closer agreement with measurements with an improvement in the vertical simulation of acetone. The annual mean surface distribution of acetone simulated by the STOCHEM-CRI shows a peak over forested regions where there are large biogenic emissions and high levels of photochemical activity. Year-long observations of acetone and methanol at the Mace Head research station in Ireland are compared with the simulated acetone and methanol produced by the STOCHEM-CRI and found to produce good overall agreement between model and measurements. The seasonal variation of model and measured acetone levels at Mace Head, California, New Hampshire and Minnesota show peaks in summer and dips in winter, suggesting that photochemical production may have the strongest effect on its seasonal trend.

  12. Carboxymethyl cellulose-g-poly(2-(dimethylamino) ethyl methacrylate) hydrogel as adsorbent for dye removal.

    PubMed

    Salama, Ahmed; Shukry, Nadia; El-Sakhawy, Mohamed

    2015-02-01

    A novel adsorbent was prepared via crosslinking graft copolymerization of 2-(dimethylamino) ethyl methacrylate (DMAEMA) onto carboxymethyl cellulose (CMC) backbone. Ethylene glycol dimethacrylate and potassium persulphate were used as crosslinker and initiator, respectively. CMC-g-PDMAEMA hydrogel was used to remove methyl orange (MO) from aqueous solutions. The adsorption kinetics and isotherms were found to follow Pseudo-second-order kinetic model and Langmuir model, respectively. The high maximum adsorption capacity (1825 mg/g) implied that CMC-g-PDMAEMA can be used as promising adsorbent for the synthetic dyes removal from wastewater. PMID:25450049

  13. Crystal structure of 3-(di­ethyl­amino)­phenol

    PubMed Central

    Golen, James A.; McDonald, Kyle J.; Manke, David R.

    2015-01-01

    The title compound, C10H15NO, has two mol­ecules in the asymmetric unit. Each mol­ecule has a near-planar C8NO unit excluding H atoms and the terminal methyl groups on the di­ethyl­amino groups, with mean deviations from planarity of 0.036 and 0.063 Å. In the crystal, hydrogen bonding leads to four-membered O—H⋯O—H⋯O—H·· rings. No π–π inter­actions were observed in the structure. PMID:26870505

  14. Crystal structure of ethyl (1RS,6SR)-4-(2-methyl-1H-imidazol-4-yl)-2-oxo-6-(2,3,5-tri­chloro­phen­yl)cyclo­hex-3-ene-1-carboxyl­ate

    PubMed Central

    Mohan, Billava J.; Sarojini, Balladka K.; Yathirajan, Hemmige S.; Rathore, Ravindranath; Glidewell, Christopher

    2016-01-01

    The title compound, C19H17Cl3N2O3, has been prepared in a cyclo­condensation reaction between 2,3,5-tri­chloro­benzaldehye and 4-acetyl-2-methyl-1H-imidazole. The cyclo­hexenone ring adopts an envelope conformation with the C atom substituted by the tri­chloro­phenyl ring as the flap. The mutually trans ester and aryl substituents both occupy equatorial sites. In the crystal, a combination of N—H⋯O and C—H⋯N hydrogen bonds links the mol­ecules into ribbons of edge-fused centrosymmetric rings, which enclose R 2 2(14) and R 4 4(16) alternate ring motifs, propagating along the b-axis direction. PMID:26870579

  15. {N,N′-Bis­[2-(di­phenyl­phosphan­yl)ethan-1-yl­idene]ethyl­enedi­amine}bromido­(p-toluene­sulfonyl­methyl isocyanide)iron(II) tetra­phenyl­borate

    PubMed Central

    Sues, Peter E.; Lough, Alan J.; Morris, Robert H.

    2014-01-01

    In the title compound, [FeBr(C9H9NO2S)(C30H30N2P2)][B(C6H5)4], the FeII ion is in a distorted octa­hedral CBrN2P2 coordination geometry with a P—Fe—P angle of 109.95 (3)°. The relative orientation of the p-toluene­sulfonyl­methyl isocyanide ligand is defined by the C—S—C—N torsion angle of 67.1 (2)°. In the crystal, pairs of weak C—H⋯O hydrogen bonds connect the cations into inversion dimers, forming R 2 2(8) rings. PMID:24826104

  16. Evaluation of the Synergistic Effect Between Ethyl Formate and Phospine for Control of Aphis gossypii (Homoptera: Aphididae).

    PubMed

    Lee, Byung Ho; Kim, Hye Min; Kim, Bong Soo; Yang, Jeong Oh; Moon, Young Mi; Ren, Yonglin

    2016-02-01

    Cotton aphid, Aphis gossypii Glover, is known as a quarantine pest that is hard to control with short periods of fumigation with phosphine (PH(3)) or low concentrations of ethyl formate. Moreover, low-temperature fumigation with ethyl formate can lead to phototoxic damage of some perishable commodities. Therefore, a laboratory study was conducted to evaluate the synergistic effect of mixing ethyl formate and PH(3) for the treatment of adults and nymphs of A. gossypii. Combined toxicity was observed and compared with a single dose of eitherrethyl formate or PH(3). When insects were exposed to 0.5 g/m(3) of PH(3) combined with different levels of ethyl formate from 1.6 to 16.3 g/m(3) at 5 and 20C for 2 h, L(Ct)(50) and L(Ct)(99) values were greatly reduced in comparison with a single dose of either ethyl formate or PH(3). The synergistic ratio (SR) is described as L(Ct) of ethyl formate alone/L(Ct) of ethyl formate + PH(3). The SR values of L(Ct)(50) and L(Ct)(99) for adult A. gossypii at 5C were 4.55 and 2.33, respectively. However, at 20C the SR levels of L(Ct)(50) and L(Ct)(99) were 2.22 and 1.45, respectively, but still showed significant synergism (significant difference, P<0.5). This new technology could meet quarantine and preshipment requirements for shorter exposure times and less damage of perishable commodities, and could also be extended for controlling other quarantine pests and thereby be a useful alternative to methyl bromide for fruit and vegetable applications. PMID:26476554

  17. 21 CFR 177.1320 - Ethylene-ethyl acrylate copolymers.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... prescribed for polyethylene in § 177.1520. (1) Specifications—(i) Infrared identification. Ethylene-ethyl acrylate copolymers can be identified by their characteristic infrared spectra. (ii) Quantitative determination of ethyl acrylate content. The ethyl acrylate can be determined by the infrared spectra. Prepare...

  18. 21 CFR 177.1320 - Ethylene-ethyl acrylate copolymers.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... § 177.1520. (1) Specifications—(i) Infrared identification. Ethylene-ethyl acrylate copolymers can be identified by their characteristic infrared spectra. (ii) Quantitative determination of ethyl acrylate content. The ethyl acrylate can be determined by the infrared spectra. Prepare a scan from 10.5 microns...

  19. 21 CFR 177.1320 - Ethylene-ethyl acrylate copolymers.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... prescribed for polyethylene in § 177.1520. (1) Specifications—(i) Infrared identification. Ethylene-ethyl acrylate copolymers can be identified by their characteristic infrared spectra. (ii) Quantitative determination of ethyl acrylate content. The ethyl acrylate can be determined by the infrared spectra. Prepare...

  20. 21 CFR 177.1320 - Ethylene-ethyl acrylate copolymers.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... prescribed for polyethylene in § 177.1520. (1) Specifications—(i) Infrared identification. Ethylene-ethyl acrylate copolymers can be identified by their characteristic infrared spectra. (ii) Quantitative determination of ethyl acrylate content. The ethyl acrylate can be determined by the infrared spectra. Prepare...

  1. 21 CFR 177.1320 - Ethylene-ethyl acrylate copolymers.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... prescribed for polyethylene in § 177.1520. (1) Specifications—(i) Infrared identification. Ethylene-ethyl acrylate copolymers can be identified by their characteristic infrared spectra. (ii) Quantitative determination of ethyl acrylate content. The ethyl acrylate can be determined by the infrared spectra. Prepare...

  2. 40 CFR 180.441 - Quizalofop ethyl; tolerances for residues.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... residues of the herbicide quizalofop ethyl, including its metabolites and degradates, in or on the....05 (2) Tolerances are established for residues of the herbicide quizalofop ethyl, including its... with regional registration are established for residues of the herbicide quizalofop ethyl,...

  3. 40 CFR 180.441 - Quizalofop ethyl; tolerances for residues.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... residues of the herbicide quizalofop ethyl, including its metabolites and degradates, in or on the....05 (2) Tolerances are established for residues of the herbicide quizalofop ethyl, including its... with regional registration are established for residues of the herbicide quizalofop ethyl,...

  4. 40 CFR 180.441 - Quizalofop ethyl; tolerances for residues.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... combined residues of the herbicide quizalofop (2- propanoic acid) and quizalofop ethyl (ethyl-2- propanoate...) Tolerances are established for the combined residues of the herbicide quizalofop (2- propanoic acid... herbicide quizalofop-p ethyl ester , and its acid metabolite quizalofop-p , and the S enantiomers of...

  5. 40 CFR 180.441 - Quizalofop ethyl; tolerances for residues.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... residues of the herbicide quizalofop ethyl, including its metabolites and degradates, in or on the....05 (2) Tolerances are established for residues of the herbicide quizalofop ethyl, including its... with regional registration are established for residues of the herbicide quizalofop ethyl,...

  6. Absolute photoionization cross-section of the methyl radical.

    SciTech Connect

    Taatjes, C. A.; Osborn, D. L.; Selby, T.; Meloni, G.; Fan, H.; Pratt, S. T.; Chemical Sciences and Engineering Division; SNL

    2008-01-01

    The absolute photoionization cross-section of the methyl radical has been measured using two completely independent methods. The CH{sub 3} photoionization cross-section was determined relative to that of acetone and methyl vinyl ketone at photon energies of 10.2 and 11.0 eV by using a pulsed laser-photolysis/time-resolved synchrotron photoionization mass spectrometry method. The time-resolved depletion of the acetone or methyl vinyl ketone precursor and the production of methyl radicals following 193 nm photolysis are monitored simultaneously by using time-resolved synchrotron photoionization mass spectrometry. Comparison of the initial methyl signal with the decrease in precursor signal, in combination with previously measured absolute photoionization cross-sections of the precursors, yields the absolute photoionization cross-section of the methyl radical; {sigma}{sub CH}(10.2 eV) = (5.7 {+-} 0.9) x 10{sup -18} cm{sup 2} and {sigma}{sub CH{sub 3}}(11.0 eV) = (6.0 {+-} 2.0) x 10{sup -18} cm{sup 2}. The photoionization cross-section for vinyl radical determined by photolysis of methyl vinyl ketone is in good agreement with previous measurements. The methyl radical photoionization cross-section was also independently measured relative to that of the iodine atom by comparison of ionization signals from CH{sub 3} and I fragments following 266 nm photolysis of methyl iodide in a molecular-beam ion-imaging apparatus. These measurements gave a cross-section of (5.4 {+-} 2.0) x 10{sup -18} cm{sup 2} at 10.460 eV, (5.5 {+-} 2.0) x 10{sup -18} cm{sup 2} at 10.466 eV, and (4.9 {+-} 2.0) x 10{sup -18} cm{sup 2} at 10.471 eV. The measurements allow relative photoionization efficiency spectra of methyl radical to be placed on an absolute scale and will facilitate quantitative measurements of methyl concentrations by photoionization mass spectrometry.

  7. 40 CFR 180.595 - Flufenpyr-ethyl; tolerances for residues.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... residues of the herbicide, flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl ester], in or on the following...) Tolerances are established for residues of the herbicide flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl...

  8. 40 CFR 180.595 - Flufenpyr-ethyl; tolerances for residues.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... residues of the herbicide, flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl ester], in or on the following...) Tolerances are established for residues of the herbicide flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl...

  9. 40 CFR 180.595 - Flufenpyr-ethyl; tolerances for residues.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... residues of the herbicide, flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl ester], in or on the following...) Tolerances are established for residues of the herbicide flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl...

  10. 40 CFR 180.595 - Flufenpyr-ethyl; tolerances for residues.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... residues of the herbicide, flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl ester], in or on the following...) Tolerances are established for residues of the herbicide flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl...

  11. 40 CFR 180.595 - Flufenpyr-ethyl; tolerances for residues.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... residues of the herbicide, flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl ester], in or on the following...) Tolerances are established for residues of the herbicide flufenpyr-ethyl; acetic acid, -phenoxy]-ethyl...

  12. Production of ethyl alcohol from bananas

    SciTech Connect

    Jones, R.L.; Towns, T.

    1983-12-01

    The production of ethyl alcohol from waste bananas presents many special problems. During cooking, matting of the latex fibers from the banana peel recongeal when cooled and left untreated. This problem has been addressed by Alfaro by the use of CaC1/sub 2/. Separation of solids prior to distillation of the mashes in an economical fashion and use of the by product are also of concern to banana processors.

  13. Synthesis of Ethyl Salicylate Using Household Chemicals

    NASA Astrophysics Data System (ADS)

    Solomon, Sally; Hur, Chinhyu; Lee, Alan; Smith, Kurt

    1996-02-01

    Ethyl salicylate is synthesized, isolated, and characterized in a three-step process using simple equipment and household chemicals. First, acetylsalicylic acid is extracted from aspirin tablets with isopropyl alcohol, then hydrolyzed to salicylic acid with muriatic acid, and finally, the salicylic acid is esterified using ethanol and a boric acid catalyst. The experiment can be directed towards high school or university level students who have sufficient background in organic chemistry to recognize the structures and reactions that are involved.

  14. 5-Chloro-5′′-(4-chloro­benzyl­idene)-4′-(4-chloro­phen­yl)-1′′-ethyl-1′-methyl­dispiro­[indoline-3,2′-pyrrolidine-3′,3′′-piperidine]-2,4′′-dione

    PubMed Central

    Farag, I. S. Ahmed; Girgis, Adel S.; Ramadan, A. A.; Moustafa, A. M.; Tiekink, Edward R. T.

    2014-01-01

    Two spiro links are found in the title compound, C31H28Cl3N3O2, one connecting the piperidine and pyrrolidine rings, and the other connecting the pyrrolidine ring and indole residue. The piperidine ring adopts a half-chair conformation, in which the C atom connected to the spiro-C atom lies 0.741 (3) Å out of the plane of the remaining five atoms (r.m.s. deviation = 0.053 Å). The pyrrolidine ring has an envelope conformation with the flap atom being the methyl­ene C atom. Centrosymmetric eight-membered {⋯HNCO}2 amide dimers are the most significant feature of the crystal packing. These are connected into layers parallel to (-120) by C—H⋯O and π–π inter­actions between pyrrolidine-bound benzene rings [inter-centroid distance = 3.8348 (15) Å]. Slipped face-to-face inter­actions between the edges of pyrrolidine-bound benzene [shortest C⋯C separation = 3.484 (4) Å] connect the layers into a three-dimensional architecture. PMID:24855468

  15. Computer assisted modeling of ethyl sulfate pharmacokinetics.

    PubMed

    Schmitt, Georg; Halter, Claudia C; Aderjan, Rolf; Auwaerter, Volker; Weinmann, Wolfgang

    2010-01-30

    For 12 volunteers of a drinking experiment the concentration-time-courses of ethyl sulfate (EtS) and ethanol were simulated and fitted to the experimental data. The concentration-time-courses were described with the same mathematical model as previously used for ethyl glucuronide (EtG). The kinetic model based on the following assumptions and simplifications: a velocity constant k(form) for the first order formation of ethyl sulfate from ethanol and an exponential elimination constant k(el). The mean values (and standard deviations) obtained for k(form) and k(el) were 0.00052 h(-1) (0.00014) and 0.561 h(-1) (0.131), respectively. Using the ranges of these parameters it is possible to calculate minimum and maximum serum concentrations of EtS based on stated ethanol doses and drinking times. The comparison of calculated and measured concentrations can prove the plausibility of alleged ethanol consumption and add evidence to the retrospective calculation of ethanol concentrations based on EtG concentrations. PMID:19913378

  16. The binding of ethyl isocyanide to ferroperoxidase

    PubMed Central

    Phelps, Charles; Antonini, Eraldo; Brunori, Maurizio

    1972-01-01

    The equilibrium and kinetics of ethyl isocyanide binding to ferroperoxidase were studied. At pH9.1 the results of both studies are consistent with a single-process model with an affinity constant of 95m−1 and combination and dissociation constants of 2.2×103m−1·s−1 and 23s−1 respectively. Ethyl isocyanide is not bound significantly at pH values lower than 6.0, and in this behaviour and the pH-dependence of the affinity constant, similarities exist between isocyanide and cyanide binding. The enthalpy of the process measured by equilibrium methods is −59kJ/mol (−14kcal/mol). At pH values below 9, the ethyl isocyanide adduct changes in a slow time-dependent manner, giving rise to a new species. These changes are reversible on increasing the pH. The results are discussed in relation to other known information about ligand binding to ferroperoxidase and to myoglobin. PMID:5084796

  17. 40 CFR 721.3152 - Ethanaminium, N-ethyl-2-hydroxy-N,N-bis(2-hydroxyethyl)-, diester with C12-18 fatty acids, ethyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-bis(2-hydroxyethyl)-, diester with C12-18 fatty acids, ethyl sulfates (salts). 721.3152 Section 721... Ethanaminium, N-ethyl-2-hydroxy-N,N-bis(2-hydroxyethyl)-, diester with C12-18 fatty acids, ethyl sulfates... ethanaminium, N-ethyl-2-hydroxy-N,N-bis(2-hydroxyethyl)-, diester with C12-18 fatty acids, ethyl...

  18. 40 CFR 721.3152 - Ethanaminium, N-ethyl-2-hydroxy-N,N-bis(2-hydroxyethyl)-, diester with C12-18 fatty acids, ethyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-bis(2-hydroxyethyl)-, diester with C12-18 fatty acids, ethyl sulfates (salts). 721.3152 Section 721... Ethanaminium, N-ethyl-2-hydroxy-N,N-bis(2-hydroxyethyl)-, diester with C12-18 fatty acids, ethyl sulfates... ethanaminium, N-ethyl-2-hydroxy-N,N-bis(2-hydroxyethyl)-, diester with C12-18 fatty acids, ethyl...

  19. On permeability of methyl methacrylate, 2-hydroxyethyl methacrylate and triethyleneglycol dimethacrylate through protective gloves in dentistry.

    PubMed

    Andreasson, Harriet; Boman, Anders; Johnsson, Stina; Karlsson, Stig; Barregård, Lars

    2003-12-01

    Continuous glove use is more common in dentistry than in most other occupations, and the glove should offer protection against blood-borne infections, skin irritants and contact allergens. Methacrylate monomers are potent contact allergens, and it is known that these substances may penetrate the glove materials commonly used. The aim of this study was to assess the permeability of various types of gloves to methyl methacrylate (MMA), 2-hydroxyethyl methacrylate (HEMA) and triethyleneglycol dimethacrylate (TEGDMA) with special reference to combinations with ethanol or acetone. The permeation rate and time lag breakthrough (lag-BT) for MMA (neat, or diluted to 30% in ethanol or acetone), HEMA (30% in water, ethanol, or acetone) and TEGDMA (30% in ethanol or acetone) were investigated for different protective gloves. Nine different types of gloves were tested for one or several of these methacrylates. The lag-BT for neat MMA was acetone, the latex gloves and the polyethene-copolymer glove showed the best protection, but the lag-BTs were short for all gloves. For HEMA and TEGDMA, the lag-BTs were generally longer than for MMA. A neoprene glove seemed to be the best choice for protection against penetration of HEMA and TEGDMA. The decision on which types of gloves to use should also take into account the risks of latex allergy and contact allergy to rubber chemicals and the convenience of the gloves for fine manual work. PMID:14632691

  20. Chemical and thermochemical aspects of the ozonolysis of ethyl oleate: decomposition enthalpy of ethyl oleate ozonide.

    PubMed

    Cataldo, Franco

    2013-01-01

    Neat ethyl oleate was ozonized in a bubble reactor and the progress of the ozonolysis was followed by infrared (FT-IR) spectroscopy and by the differential scanning calorimetry (DSC). The ozonolysis was conducted till a molar ratio O3/C=C≈1 when the exothermal reaction spontaneously went to completion. A specific thermochemical calculation on ethyl oleate ozonation has been made to determine the theoretical heat of the ozonization reaction using the group increment approach. A linear relationship was found both in the integrated absorptivity of the ozonide infrared band at 1110 cm(-1) and the ozonolysis time as well as the thermal decomposition enthalpy of the ozonides and peroxides formed as a result of the ozonation. The DSC decomposition temperature of ozonated ethyl oleate occurs with an exothermal peak at about 150-155 °C with a decomposition enthalpy of 243.0 kJ/mol at molar ratio O3/C=C≈1. It is shown that the decomposition enthalpy of ozonized ethyl oleate is a constant value (≈243 kJ/mol) at any stage of the O3/C=C once an adequate normalization of the decomposition enthalpy for the amount of the adsorbed ozone is taken into consideration. The decomposition enthalpy of ozonized ethyl oleate was also calculated using a simplified thermochemical model, obtaining a result in reasonable agreement with the experimental value. PMID:23969233

  1. Vitamin E models . The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman

    NASA Astrophysics Data System (ADS)

    Setiadi, D. H.; Chass, G. A.; Torday, L. L.; Varro, A.; Papp, J. Gy.; Csizmadia, I. G.

    2002-09-01

    The molecular conformations of shortened molecular models of vitamin E (tocopherol and tocotrienol) and their sulfur and selenium congeners were studied computationally at the DFT level of theory [B3LYP/6-31G(d)]. The sequence of stabilization by the various heteroatoms was found to be the following: O sim Se > S. On the basis of the present structural results it seems that the seleno-congener of vitamin E is a distinct possibility.

  2. The Rotational Spectrum and Conformational Structures of Methyl Valerate

    NASA Astrophysics Data System (ADS)

    Nguyen, Ha Vinh Lam; Stahl, Wolfgang

    2015-06-01

    Methyl valerate, C4H9COOCH3, belongs to the class of fruit esters, which play an important role in nature as odorants of different fruits, flowers, and wines. A sufficient explanation for the structure-odor relation of is not available. It is known that predicting the odor of a substance is not possible by knowing only its chemical formula. A typical example is the blueberry- or pine apple-like odor of ethyl isovalerate while its isomers ethyl valerate and isoamyl acetate smell like green apple and banana, respectively. Obviously, not only the composition but also the molecular structures are not negligible by determining the odor of a substance. Gas phase structures of fruit esters are thus important for a first step towards the determination of structure-odor relation since the sense of smell starts from gas phase molecules. For this purpose, a combination of microwave spectroscopy and quantum chemical calculations (QCCs) is an excellent tool. Small esters often have sufficient vapor pressure to be transferred easily in the gas phase for a rotational study but already contain a large number of atoms which makes them too big for classical structure determination by isotopic substitution and requires nowadays a comparison with the structures optimized by QCCs. On the other hand, the results from QCCs have to be validated by the experimental values. About the internal dynamics, the methoxy methyl group -COOCH3 of methyl acetate shows internal rotation with a barrier of 424.581(56) wn. A similar barrier height of 429.324(23) wn was found in methyl propionate, where the acetyl group is extended to the propionyl group. The investigation on methyl valerate fits well in this series of methyl alkynoates. In this talk, the structure of the most energetic favorable conformer as well as the internal rotation shown by the methoxy methyl group will be reported. It could be confirmed that the internal rotation barrier of the methoxy methyl group remains by longer alkyl chain.

  3. Breath acetone monitoring by portable Si:WO3 gas sensors

    PubMed Central

    Righettoni, Marco; Tricoli, Antonio; Gass, Samuel; Schmid, Alex; Amann, Anton; Pratsinis, Sotiris E.

    2013-01-01

    Breath analysis has the potential for early stage detection and monitoring of illnesses to drastically reduce the corresponding medical diagnostic costs and improve the quality of life of patients suffering from chronic illnesses. In particular, the detection of acetone in the human breath is promising for non-invasive diagnosis and painless monitoring of diabetes (no finger pricking). Here, a portable acetone sensor consisting of flame-deposited and in situ annealed, Si-doped epsilon-WO3 nanostructured films was developed. The chamber volume was miniaturized while reaction-limited and transport-limited gas flow rates were identified and sensing temperatures were optimized resulting in a low detection limit of acetone (~20 ppb) with short response (10–15 s) and recovery times (35–70 s). Furthermore, the sensor signal (response) was robust against variations of the exhaled breath flow rate facilitating application of these sensors at realistic relative humidities (80–90%) as in the human breath. The acetone content in the breath of test persons was monitored continuously and compared to that of state-of-the-art proton transfer reaction mass spectrometry (PTR-MS). Such portable devices can accurately track breath acetone concentration to become an alternative to more elaborate breath analysis techniques. PMID:22790702

  4. Vibrational Excitation of Both Products of the Reaction of CN Radicals with Acetone in Solution

    PubMed Central

    2015-01-01

    Transient electronic and vibrational absorption spectroscopy unravel the mechanisms and dynamics of bimolecular reactions of CN radicals with acetone in deuterated chloroform solutions. The CN radicals are produced by ultrafast ultraviolet photolysis of dissolved ICN. Two reactive forms of CN radicals are distinguished by their electronic absorption bands: “free” (uncomplexed) CN radicals, and “solvated” CN radicals that are complexed with solvent molecules. The lifetimes of the free CN radicals are limited to a few picoseconds following their photolytic production because of geminate recombination to ICN and INC, complexation with CDCl3 molecules, and reaction with acetone. The acetone reaction occurs with a rate coefficient of (8.0 ± 0.5) × 1010 M–1 s–1 and transient vibrational spectra in the C=N and C=O stretching regions reveal that both the nascent HCN and 2-oxopropyl (CH3C(O)CH2) radical products are vibrationally excited. The rate coefficient for the reaction of solvated CN with acetone is 40 times slower than for free CN, with a rate coefficient of (2.0 ± 0.9) × 109 M–1 s–1 obtained from the rise in the HCN product v1(C=N stretch) IR absorption band. Evidence is also presented for CN complexes with acetone that are more strongly bound than the CN–CDCl3 complexes because of CN interactions with the carbonyl group. The rates of reactions of these more strongly associated radicals are slower still. PMID:26192334

  5. Exploration of detection sensitivity of biomarker acetone in aqueous samples using cavity ringdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Mbi, Armstrong; Wang, Chuji

    2007-03-01

    Breath acetone is a biomarker for diabetes (Type 1). Currently, high sensitivity breath gas analysis is mainly performed by gas chromatography-mass spectrometry (GC-MC). We are developing a potable ringdown spectrometer for diabetes diagnostics using non-invasive breath gas analysis. The ringdown spectrometer consists of a compact Nd: YAG laser source operating at 266 nm, a atmospheric gas cell of 43 cm in length, a miniature detector, and a data processing section. In this work, the exploration of detection sensitivity of acetone in aqueous samples using cavity ringdown spectroscopy is presented. Pure acetone is diluted in distilled water in different concentrations ranging from 0.5 drop/liter to 8 drops/liter, or 730 ppbv - 12 ppmv in gas phase. The instrument performance using two sampling methods is evaluated. With the mirror reflectivity of 99.98%, the spectrometer demonstrates a detection limit of acetone of 450 ppbv (based on 1-σ), which is slightly lower than the threshold number of acetone concentration in normal human breath. Preliminary results from actual breath gases are also presented.

  6. Detection of Acetone Processing of Castor Bean Mash for Forensic Investigation of Ricin Preparation Methods

    SciTech Connect

    Kreuzer-Martin, Helen W.; Wahl, Jon H.; Metoyer, Candace N.; Colburn, Heather A.; Wahl, Karen L.

    2010-07-01

    The toxic protein ricin is of concern as a potential biological threat agent (BTA) Recently, several samples of ricin have been seized in connection with biocriminal activity. Analytical methods are needed that enable federal investigators to determine how the samples were prepared, to match seized samples to potential source materials, and to identify samples that may have been prepared by the same method using the same source materials. One commonly described crude ricin preparation method is acetone extraction of crushed castor beans. Here we describe the use of solid-phase microextraction and headspace analysis of crude ricin preparation samples to determine whether they were processed by acetone extraction. In all cases, acetone-extracted bean mash could be distinguished from un-extracted mash or mash extracted with other organic solvents. Statistical analysis showed that storage in closed containers for up to 109 days had no effect on acetone signal intensity. Signal intensity in acetone-extracted mash decreased during storage in open containers, but extracted mash could still be distinguished from un-extracted mash after 94 days.

  7. Destruction of acetone using a small-scale arcjet plasma torch

    SciTech Connect

    Snyder, H.R.; Fleddermann, C.B.; Gahl, J.M.

    1996-12-31

    A small-scale thermal plasma torch has been constructed to determine the feasibility of its use to dispose of hazardous solvent wastes. The system has been studied using acetone as a test compound. The plasma jet is generated using argon and a commercial AC/DC welding supply. The system is operated using torch currents ranging from 50 to 200 A and solvent flow rates in the range 0--200 ml/h. Oxygen is added to alter the chemistry occurring in the reaction chamber. The destruction of acetone and the relative amounts of the reaction by-products are monitored using a residual gas analyzer. The pyrolysis products consist primarily of CO, CH{sub 4}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and other C{sub x}H{sub y} radicals when no oxygen is added to the system. By adding oxygen to the system, thermal oxidation processes occur that increase the production of CO{sub 2} and significantly decrease the amount of acetone in the exhaust gases. This paper includes data on the destruction efficiency of acetone as a function of solvent flow rate, torch power, argon flow rate and oxygen injection rate. The results indicate that greater than 99% destruction efficiency of acetone can be achieved with addition of oxygen to the reaction mixture using an arcjet current of 75 A.

  8. Field Demonstration of Acetone Pretreatment and Composting of Particulate-TNT-Contaminated Soil

    SciTech Connect

    Radtke, Corey William; Smith, D.; Owen, S.; Roberto, Francisco Figueroa

    2002-02-01

    Solid fragments of explosives in soil are common in explosives testing and training areas. In this study we initially sieved the upper 6 in of contaminated soil through a 3-mm mesh, and found 2, 4, 6-trinitrotoluene (TNT) fragments. These contributed to an estimated concentration of 1.7 kg per cubic yard soil, or for 2000 ppm TNT in the soil. Most of the fragments ranged 4 mm to 10 mm diameter in size, but explosives particles weighing up to 56 g (about 4 cm diameter) were frequently observed. An acetone pretreatment/composting system was then demonstrated at field scale. The amount of acetone required for a TNT-dissolving slurry process was controlled by the viscosity of the soil/acetone mix rather than the TNT dissolution rate. The amount needed was estimated at about 55 gallons acetone per cubic yard soil. Smaller, 5- to 10-mm-diameter fragments went into solution in less than 15 min at a mixer speed of 36 rpm, with a minimum of 2 g TNT going into solution per 30 min for the larger chunks. The slurries were than mixed with compost starting materials and composted in a vented 1 yd3 container. After 34 days incubation time TNT was below the site-specific regulatory threshold of 44 ppm. TNT metabolites and acetone were also below their regulatory thresholds established for the site.

  9. The Reactions of Acetone with the Surfaces of Uranium Dioxide Single Crystal and Thin Film

    SciTech Connect

    King,R.; Senanayake, S.; Chong, S.; Idriss, H.

    2007-01-01

    The reaction of acetone, as an example of a carbonyl compound, is studied over UO2 (1 1 1) single crystal and thin film surfaces. Over the stoichiometric single crystal surface, acetone is molecularly and weakly adsorbed with a computed activation energy for desorption in the range of 95-65 kJ/mol with pre-exponential factors between 1011 and 1013 s-1. On the contrary, acetone reacts very strongly on the O-defected single crystal and thin film surfaces. In addition to total decomposition evidence of aldolization and cyclization reactions were seen. The thin film of UO2 was studied by synchrotron light, providing high resolution photoelectron spectroscopy in the core level, and high sensitivity in the both the core and valence band regions. The U5f line was considerably enhanced at grazing angle when compared to that obtained at normal angle for the O-defected surface, showing that the surface is more reduced than the next layers. The U 4f lines indicated the presence of U cations in lower oxidation states than +4 for the O-defected surface. These lines were considerably attenuated upon adsorption of acetone, due to surface oxidation by C{double_bond}O bond dissociation. The reaction pathway for acetone on the O-defected surface is presented, and compared to that of the previously studied acetaldehyde molecule.

  10. Efficient acetone-butanol-ethanol production by Clostridium beijerinckii from sugar beet pulp.

    PubMed

    Bellido, Carolina; Infante, Celia; Coca, Mónica; González-Benito, Gerardo; Lucas, Susana; García-Cubero, María Teresa

    2015-08-01

    Sugar beet pulp (SBP) has been investigated as a promising feedstock for ABE fermentation by Clostridium beijerinckii. Although lignin content in SBP is low, a pretreatment is needed to enhance enzymatic hydrolysis and fermentation yields. Autohydrolysis at pH 4 has been selected as the best pretreatment for SBP in terms of sugars release and acetone and butanol production. The best overall sugars release yields from raw SBP ranged from 66.2% to 70.6% for this pretreatment. The highest ABE yield achieved was 0.4g/g (5.1g/L of acetone and 6.6g/L butanol) and 143.2g ABE/kg SBP (62.3g acetone and 80.9g butanol) were obtained when pretreated SBP was enzymatically hydrolyzed at 7.5% (w/w) solid loading. Higher solid loadings (10%) offered higher acetone and butanol titers (5.8g/L of acetone and 7.8g/L butanol). All the experiments were carried out under not-controlling pH conditions reaching about 5.3 in the final samples. PMID:25965949

  11. Vibrational Excitation of Both Products of the Reaction of CN Radicals with Acetone in Solution.

    PubMed

    Dunning, Greg T; Preston, Thomas J; Greaves, Stuart J; Greetham, Gregory M; Clark, Ian P; Orr-Ewing, Andrew J

    2015-12-17

    Transient electronic and vibrational absorption spectroscopy unravel the mechanisms and dynamics of bimolecular reactions of CN radicals with acetone in deuterated chloroform solutions. The CN radicals are produced by ultrafast ultraviolet photolysis of dissolved ICN. Two reactive forms of CN radicals are distinguished by their electronic absorption bands: "free" (uncomplexed) CN radicals, and "solvated" CN radicals that are complexed with solvent molecules. The lifetimes of the free CN radicals are limited to a few picoseconds following their photolytic production because of geminate recombination to ICN and INC, complexation with CDCl3 molecules, and reaction with acetone. The acetone reaction occurs with a rate coefficient of (8.0 ± 0.5) × 10(10) M(-1) s(-1) and transient vibrational spectra in the C═N and C═O stretching regions reveal that both the nascent HCN and 2-oxopropyl (CH3C(O)CH2) radical products are vibrationally excited. The rate coefficient for the reaction of solvated CN with acetone is 40 times slower than for free CN, with a rate coefficient of (2.0 ± 0.9) × 10(9) M(-1) s(-1) obtained from the rise in the HCN product v1(C═N stretch) IR absorption band. Evidence is also presented for CN complexes with acetone that are more strongly bound than the CN-CDCl3 complexes because of CN interactions with the carbonyl group. The rates of reactions of these more strongly associated radicals are slower still. PMID:26192334

  12. Design, synthesis, molecular docking studies and in vitro screening of ethyl 4-(3-benzoylthioureido) benzoates as urease inhibitors.

    PubMed

    Saeed, Aamer; Khan, Muhammad Siraj; Rafique, Hummera; Shahid, Mohammad; Iqbal, Jamshed

    2014-02-01

    Thioureas are exceptionally versatile building blocks towards the synthesis of wide variety of heterocyclic systems, which also possess extensive range of pharmacological activities. The substituted benzoic acids were converted into corresponding acid chlorides, these acid chlorides were then treated with potassium thiocyanate in acetone and then the reaction mixture was refluxed for 1-2h afford ethyl 4-(3-benzoylthioureido)benzoates thioureas in good yields. All the newly synthesized compounds were evaluated for their urease inhibitory activities and were found to be potent inhibitors of urease enzyme. Compounds 1f and 1g were identified as the most potent urease inhibitors (IC50 0.21 and 0.13 μM, respectively), and was 100-fold more potent than the standard inhibitors. Further molecular docking studies were carried out using the crystal structure of urease to find out the binding mode of the inhibitors with the enzyme. PMID:24269986

  13. Synthesis, crystal structure, computational and photophysical studies of new hydrazono-thiazole derivatives decorated with N-methyl tetrahydrocarbazole pendant

    NASA Astrophysics Data System (ADS)

    Gautam, Deepika; Chaudhary, R. P.

    2015-01-01

    2,3-Dihydro-1H-carbazol-4(9H)-one, obtained from 2,3-Dichloro-5,6-Dicyanobenzoquinone (DDQ) oxidation of tetrahydrocarbazole, on methylation with N, N-dimethylformamide dimethyl acetal (DMF-DMA) furnish N-methyl derivative. The thiosemicarbazone of N-methyl derivative on reaction with 2-bromopropionic acid, ethyl bromopyruvate and dimethyl acetylenedicarboxylate (DMAD) afford hydrazono-thiazolidin-4-one derivatives with tetrahydrocarbazole pendant. X-ray diffraction and DFT studies of (Z)-5-methyl-2-((E)-(9-methyl-2,3-dihydro-1H-carbazol-4(9H)-ylidene)hydrazono)thiazolidin-4-one 5 have been reported. The reaction with dimethyl acetylenedicarboxylate (DMAD) and ethyl bromopyruvate take place without any catalyst and organic solvent. The photophysical properties of these compounds were studied by means of UV/visible absorption spectroscopy and fluorescence spectroscopy.

  14. Characterization and acetone gas sensing properties of electrospun TiO2 nanorods

    NASA Astrophysics Data System (ADS)

    Bian, Haiqin; Ma, Shuyi; Sun, Aimin; Xu, Xiaoli; Yang, Guijin; Gao, Jiming; Zhang, Zhengmei; Zhu, Haibin

    2015-05-01

    In this work, random network structure of titanium dioxides (TiO2) nanorods was synthesized by calcining electrospun TiO2/PVP hybrid rods. Structural, optical and acetone gas sensing properties of the nanorods were investigated. The TiO2 nanorods are polycrystalline with a mixture of anatase and rutile structures. The diameter of TiO2 nanorods is about 500 nm. The photoluminescence (PL) spectra measurement at room temperature revealed that a broad emission band including the two emission peaks are about at 401 and 467 nm. The sensor shows the high response, good reproducibility and selectivity for acetone (CH3COCH) with a fast response and recovery time at 500 °C. In addition, the acetone sensing mechanism of the TiO2 nanorods sensors is discussed.

  15. Structural study of a zinc(II) complex with acetone 3-hexamethyleneiminylthiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Castiñeiras, Alfonso; West, Douglas X.

    2002-02-01

    The crystal structure of a zinc complex with acetone 3-hexamethyleneiminylthiosemicarbazone has been determined and contains two anionic thiosemicarbazone ligands prepared from acetone. Bis(acetone 3-hexamethyleneiminylthiosemicarbazone)zinc(II), [Zn(Acehexim) 2], crystallizes monoclinic, P2 1/ c, a=8.406(3), b=13.518(5), c=22.136(3) Å, β=100.61(3), V=2472.3(12) Å3, Z=4. The distortion from tetrahedral symmetry, while substantial, is less than found for other 4-coordinate zinc complexes with bulkier thiosemicarbazone ligands. The largest angle, S-Zn-S, is 126.44(14)° and the smallest angle, 87.1(3)°, is the average of the chelating N-Zn-S angles. The angle between the mean planes of the two chelate rings is 79.41(21)°. Disorder within the hexamethyleneiminyl rings, which is common for this function, causes a larger than desired R-value.

  16. Acetone Sensing Properties of a Gas Sensor Composed of Carbon Nanotubes Doped With Iron Oxide Nanopowder

    PubMed Central

    Tan, Qiulin; Fang, Jiahua; Liu, Wenyi; Xiong, Jijun; Zhang, Wendong

    2015-01-01

    Iron oxide (Fe2O3) nanopowder was prepared by a precipitation method and then mixed with different proportions of carbon nanotubes. The composite materials were characterized by X-ray powder diffraction, Fourier transform infrared spectroscopy and scanning electron microscopy. A fabricated heater-type gas sensor was compared with a pure Fe2O3 gas sensor under the influence of acetone. The effects of the amount of doping, the sintering temperature, and the operating temperature on the response of the sensor and the response recovery time were analyzed. Experiments show that doping of carbon nanotubes with iron oxide effectively improves the response of the resulting gas sensors to acetone gas. It also reduces the operating temperature and shortens the response recovery time of the sensor. The response of the sensor in an acetone gas concentration of 80 ppm was enhanced, with good repeatability. PMID:26569253

  17. Development of UV-ionization based trace differential mobility sensor for acetone and hexane.

    PubMed

    Suresh, M; Vasa, Nilesh J; Agarwal, Vivek; Chandapillai, Jacob

    2014-01-01

    Clinical studies in recent times confirm feasibility of using trace concentrations of volatile organic compounds (VOC) in human exhale air as potential bio-markers for a variety of disease states. A Differential Mobility Sensor (DMS) with dual ultra-violet (UV) photo-ionization source is proposed and demonstrated for measurement of trace amounts of VOC gases in human exhale air. Experimental work performed with the DMS using high frequency asymmetrical waveform field for detection of trace concentrations of acetone and hexane with a few carrier gases including air, CO2 and O2 is discussed. The detection limit as estimated for Signal to Noise Ratio (SNR) of 3 is of the order of sub ppm levels for acetone and hexane. Experimental studies clearly demonstrate selective sensing of a gas in a mixture of gases by applying appropriate compensation field. Preliminary study on sensing of acetone in human breath shows good a correlation with blood glucose measurements. PMID:25570739

  18. High-sensitivity detection of triacetone triperoxide (TATP) and its precursor acetone

    NASA Astrophysics Data System (ADS)

    Dunayevskiy, Ilya; Tsekoun, Alexei; Prasanna, Manu; Go, Rowel; Patel, C. Kumar N.

    2007-09-01

    Triacetone triperoxide (C9H18O6, molecular mass of 222.24 g/mol) (TATP) is a powerful explosive that is easy to synthesize using commonly available household chemicals, acetone, and hydrogen peroxide 1 2. Because of the simplicity of its synthesis, TATP is often the explosive of choice for terrorists, including suicide bombers. For providing safety to the population, early detection of TATP and isolation of such individuals are essential. We report unambiguous, high-sensitivity detection of TATP and its precursor, acetone, using room-temperature quantum cascade laser photoacoustic spectroscopy (QCL-PAS). The available sensitivity is such that TATP, carried on a person (at a nominal body temperature of 37 °C), should be detectable at some distance. The combination of demonstrated detection of TATP and acetone should be ideal for screening at airports and other public places for providing increased public safety.

  19. The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations.

    PubMed

    Ferrante, Francesco; Lo Celso, Fabrizio; Triolo, Roberto; Taleyarkhan, Rusi P

    2011-02-14

    Density functional molecular dynamics simulations have been performed in the NVT ensemble (moles (N), volume (V) and temperature (T)) on a system formed by ten acetone molecules at a temperature of 2000 K and density ρ = 1.322 g cm(-3). These conditions resemble closely those realized at the interface of an acetone vapor bubble in the early stages of supercompression experiments and result in an average pressure of 5 GPa. Two relevant reactive events occur during the simulation: the condensation of two acetone molecules to give hexane-2,5-dione and dihydrogen and the isomerization to the enolic propen-2-ol form. The mechanisms of these events are discussed in detail. PMID:21322700

  20. Thermal Z,E-isomerization of imines. IV. Anils of acetone

    SciTech Connect

    Prosyanik, A.V.; Kol'tsov, N.Yu.; Romanchenko, V.A.

    1986-12-20

    It has been established by the correlation between the values of log k/sub 298/ and the sigma constants that the degenerate thermal Z,E-isomerization of anils of acetone takes place according to an inversion mechanism, with the exception of acetone p-dimethylaminophenylimine, which isomerizes predominantly according to a rotation mechanism. The increase in the steric stresses upon the introduction of ortho substituents into the aryl ring of anils of acetone results in significant lowering of the barriers to the inversion of the nitrogen atom. The raising of the barriers to inversion in phenylimines as the electron-acceptor properties of the substituents on the imino carbon atom are enhanced is due to the weakening of the n/sub ..pi../N-..pi../sub Ph/* interaction as a consequence of the increase in the energy gap between the interacting orbitals as a result of the lowering of the energy of the n/sub ..pi../N orbital.

  1. Designing and creating a modularized synthetic pathway in cyanobacterium Synechocystis enables production of acetone from carbon dioxide.

    PubMed

    Zhou, Jie; Zhang, Haifeng; Zhang, Yanping; Li, Yin; Ma, Yanhe

    2012-07-01

    Ketones are a class of important organic compounds. As the simplest ketone, acetone is widely used as solvents or precursors for industrial chemicals. Presently, million tonnes of acetone is produced worldwide annually, from petrochemical processes. Here we report a biotechnological process that can produce acetone from CO(2), by designing and creating a modularized synthetic pathway in engineered cyanobacterium Synechocystis sp. PCC 6803. The engineered Synechocystis cells are able to produce acetone (36.0 mgl(-1) culture medium) using CO(2) as the sole carbon source, thus opens the gateway for biosynthesis of ketones from CO(2). PMID:22475865

  2. Acetone reactions over the surfaces of polycrystalline UO2: a kinetic and spectroscopic study.

    PubMed

    King, Richard; Idriss, Hicham

    2009-04-21

    The reaction of acetone is studied on the surfaces of polycrystalline UO2, prepared by hydrogen reduction of U3O8 at 770 K. The study is conducted by in situ Fourier transform infrared (FTIR) and temperature-programmed desorption (TPD). Acetone adsorption does not fit the simple Langmuir model, and adsorbate-adsorbate interactions are found to be significant. Acetone adsorbs molecularly on UO2 as evidenced by the nuCO of the eta1(O) mode at 1686 cm(-1). Part of acetone is reduced to the isopropoxide species ((CH3)2HC-O-U4+) upon heating (nu(CC), rho(CH3) at 1167 cm(-1) and nu(CO), rho(CH3) at 980 cm(-1)), and upon further heating, acetates (CH3COO(a), (a) for adsorbed) are observed. Detailed TPD studies indicated that the main reaction of acetone on UO2 is the deoxygenation to propene, driven by the oxophilic nature of UO2. Other reactions were also observed to a lesser extent, and these included reductive coupling to 2,3-dimethylbutene and condensation to mesityl oxide. An attempt to extract kinetic parameters from TPD data was conducted. Three models were studied: variation of heating rate, leading edge analysis (Habenschaden-Kuppers method), and complete analysis. The complete analysis provided the most plausible results, in particular, at low coverage. With this method, at nearly zero coverage the activation energy, Ed, for desorption was found to be close to 140 kJ/mol with a prefactor of 10(13) s(-1). Ed dropped sharply with increasing coverage, theta, to ca. 35 kJ/mol at theta=0.15 with a prefactor of 10(11) s(-1). The activation energy for the desorption of acetone on UO2(111) single crystals, at saturation coverage, was previously found to be equal to 65 kJ/mol using the leading edge analysis. PMID:19366223

  3. Measurement of natural carbon isotopic composition of acetone in human urine.

    PubMed

    Yamada, Keita; Ohishi, Kazuki; Gilbert, Alexis; Akasaka, Mai; Yoshida, Naohiro; Yoshimura, Ryoko

    2016-02-01

    The natural carbon isotopic composition of acetone in urine was measured in healthy subjects using gas chromatography-combustion-isotope ratio mass spectrometry combined with headspace solid-phase microextraction (HS-SPME-GC-C-IRMS). Before applying the technique to a urine sample, we optimized the measurement conditions of HS-SPME-GC-C-IRMS using aqueous solutions of commercial acetone reagents. The optimization enabled us to determine the carbon isotopic compositions within ±0.2 ‰ of precision and ±0.3‰ of error using 0.05 or 0.2 mL of aqueous solutions with acetone concentrations of 0.3-121 mg/L. For several days, we monitored the carbon isotopic compositions and concentrations of acetone in urine from three subjects who lived a daily life with no restrictions. We also monitored one subject for 3 days including a fasting period of 24 h. These results suggest that changes in the availability of glucose in the liver are reflected in changes in the carbon isotopic compositions of urine acetone. Results demonstrate that carbon isotopic measurement of metabolites in human biological samples at natural abundance levels has great potential as a tool for detecting metabolic changes caused by changes in physiological states and disease. Graphical abstract The natural carbon isotopic composition of acetone in urine can be determined using HS-SPME-GCC-IRMS and can provide information on changes in the availability of glucose in the liver. PMID:26718914

  4. Relationship of O2 Photodesorption in Photooxidation of Acetone on TiO2

    SciTech Connect

    Henderson, Michael A.

    2008-07-31

    Organic photooxidation on TiO2 invariably involves the coexistence of organic species with oxygen on the surface at the same time. In the case of acetone and oxygen, both species exhibit their own interesting photochemistry on TiO2, but interdependences between the two are not understood. In this study, a rutile TiO2(110) surface possessing 7% surface oxygen vacancy sites is used as a model surface to probe the relationship between O2 photodesorption and acetone photodecomposition. Temperature programmed desorption (TPD) and photon stimulated desorption (PSD) measurements indicate that coadsorbed oxygen is essential to acetone photodecomposition on this surface, however the form of oxygen (molecular and dissociative) is not known. The first steps in acetone photodecomposition on TiO2(110) involve thermal activation with oxygen to form an acetone diolate ((CH3)2COO) species followed by photochemical decomposition to adsorbed acetate (CH3COO) and an ejected CH3 radical that is detected in PSD. Depending on the surface conditions, O2 PSD is also observed during the latter process. However, the time scales for the two PSD events (CH3 and O2) are quite different, withthe former occurring at ~10 times faster than the latter. By varying the preheating conditions or performing pre-irradiation on an O2 exposed surface, it becomes clear that the two PSD events are uncorrelated. That is, the O2 species responsible for O2 PSD is not a significant participant in the photochemistry of acetone on TiO2(110) and likely originates from a minority form of O2 on the surface. The CH3 and O2 PSD events do not appear to be in competition with each other suggesting either that ample charge carriers exist under the experimental conditions employed or that different charge carriers or excitation mechanisms are involved.

  5. Direct solid-support sample loading for fast cataluminescence determination of acetone in human plasma.

    PubMed

    Yang, Ping; Lau, Choiwan; Liu, Xia; Lu, Jianzhong

    2007-11-15

    In the current manuscript we describe the development of a novel cataluminescence (CTL) sensor coupled with ionic liquids (ILs)-based headspace solid-phase microextraction (HS-SPME) technologies for the quantification of human plasma acetone levels associated with diabetic disease ex vivo. The unique properties of ILs, such as their nonvolatile and nonflammable nature, coupled with their high thermal stability allow ILs to be conveniently adopted as pseudosolid carriers for direct loading of acetone into a CTL sensor without matrix interference. Acetone from diabetic patient plasma and plasma samples spiked with acetone along with methanol, ethanol, and formaldehyde was conveniently and rapidly extracted and enriched in 3 microL of IL and then rapidly quantified by our CTL sensor. The presence of plasma alone or spiked plasma containing methanol, ethanol, or formaldehyde did not interfere with acetone measurements. HS-SPME-CTL provides higher enrichment efficiency than headspace single-drop microextraction-based CTL (HS-SDME-CTL) methods, possibly due to that the thin film formed in HS-SPME instead of the single IL drop in HS-SDME increases the exchange area for extracted acetone. The enrichment efficiency by HS-SPME-CTL was almost 80-fold higher than that with direct injection using the same volume of aqueous samples and more than 6-fold higher than that using HS-SDME-CTL. Considering that ILs can be easily prepared from inexpensive materials and tuned by the combination of different anions and cations for the extraction of specific analytes from various solvent media, this proposed technology raises an exciting possibility by employing HS-SPME-CTL for the fast determination of specific targets in many fields. PMID:17939643

  6. Binderless briquetting of coal powders by an acetone treatment process. [MS Thesis

    SciTech Connect

    Fields, G.L.

    1982-07-01

    The results of an experimental investigation of a binderless briquetting process are presented. The process involves the use of a solvent treatment step instead of using a conventional binder, and can produce water-resistant briquettes of high durability from high volatile C bituminous coals. The effectiveness of several types of solvents was determined as well as varying conditions of treatment and pressing. Treatment conditions of solvent to coal ratios, contact time, solvent temperature, and coal moisture were studied, as well as pressing conditions of temperature, pressure and coal moisture. The ketones were the most effective of the solvents studied and acetone was given the most attention due to its low cost, recoverability and fast solvent action. The optimum treatment conditions are to treat dry coal powders with acetone on a 1 to 1 weight basis for 60 sec. The acetone can be evaporated off the coal at room temperature or in an oven at 110/sup 0/C. The acetone may also be removed by leaching with water and recovered through distillation. Wet coal powders can also be treated if the moisture level is kept below 15 to 20%. The optimum pressing conditions were determined for acetone treated powders that were briquetted with a Buehler Specimen Mount laboratory press. The conditions are a pressure of 10,000 to 12,000 psi, a temperature of 150/sup 0/C, a pressing time of 5 min, and a coal moisture level of less than 5%. Briquettes made from acetone treated coal powders demonstrated superior resistance to water penetration and degradation. The process has potential for scale-up to an industrial size by using a roll-press briquetter.

  7. Optimization of ethyl ester production assisted by ultrasonic irradiation.

    PubMed

    Noipin, K; Kumar, S

    2015-01-01

    This study presents the optimization of the continuous flow potassium hydroxide-catalyzed synthesis of ethyl ester from palm oil with ultrasonic assistance. The process was optimized by application of factorial design and response surface methodology. The independent variables considered were ethanol to oil molar ratio, catalyst concentration, reaction temperature and ultrasonic amplitude; and the response was ethyl ester yield. The results show that ethanol to oil molar ratio, catalyst concentration, and ultrasonic amplitude have positive effect on ethyl ester yield, whereas reaction temperature has negative influence on ethyl ester yield. Second-order models were developed to predict the responses analyzed as a function of these three variables, and the developed models predicts the results in the experimental ranges studied adequately. This study shows that ultrasonic irradiation improved the ethyl ester production process to achieve ethyl ester yields above 92%. PMID:25116594

  8. Testing for ethanol markers in hair: discrepancies after simultaneous quantification of ethyl glucuronide and fatty acid ethyl esters.

    PubMed

    Kintz, P; Nicholson, D

    2014-10-01

    The hair of 97 cases were analysed for ethyl glucuronide (EtG) and fatty acid ethyl esters (FAEE, including ethyl myristate, ethyl palmitate, ethyl oleate and ethyl stearate) according to the Society of Hair Testing guidelines to examine the role of both tests in documenting chronic excessive alcohol drinking, particularly when the results are in contradiction. 27 (27.8%) results were EtG negative and FAEE positive, when applying the SoHT cut-offs, probably due to the use of alcohol-containing hair products. Four cases (4.1%) were EtG positive and FAEE negative that were attributed to the use of herbal lotions containing EtG. PMID:24794020

  9. Efficiency of solvent extraction methods for the determination of methyl mercury in forest soils.

    PubMed

    Qian, J; Skyllberg, U; Tu, Q; Bleam, W F; Frech, W

    2000-07-01

    Methyl mercury was determined by gas chromatography, microwave induced plasma, atomic emission spectrometry (GC-MIP-AES) using two different methods. One was based on extraction of mercury species into toluene, pre-concentration by evaporation and butylation of methyl mercury with a Grignard reagent followed by determination. With the other, methyl mercury was extracted into dichloromethane and back extracted into water followed by in situ ethylation, collection of ethylated mercury species on Tenax and determination. The accuracy of the entire procedure based on butylation was validated for the individual steps involved in the method. Methyl mercury added to various types of soil samples showed an overall average recovery of 87.5%. Reduced recovery was only caused by losses of methyl mercury during extraction into toluene and during pre-concentration by evaporation. The extraction of methyl mercury added to the soil was therefore quantitative. Since it is not possible to directly determine the extraction efficiency of incipient methyl mercury, the extraction efficiency of total mercury with an acidified solution containing CuSO4 and KBr was compared with high-pressure microwave acid digestion. The solvent extraction efficiency was 93%. For the IAEA 356 sediment certified reference material, mercury was less efficiently extracted and determined methyl mercury concentrations were below the certified value. Incomplete extraction could be explained by the presence of a large part of inorganic sulfides, as determined by x-ray absorption near-edge structure spectroscopy (XANES). Analyses of sediment reference material CRM 580 gave results in agreement with the certified value. The butylation method gave a detection limit for methyl mercury of 0.1 ng g(-1), calculated as three times the standard deviation for repeated analysis of soil samples. Lower values were obtained with the ethylation method. The precision, expressed as RSD for concentrations 20 times above the

  10. Olanzapine-induced hyperglycemic ketoacidosis and corresponding acetone concentrations post-mortem: a forensic interpretation.

    PubMed

    House, Chris J

    2007-08-24

    Olanzapine has been shown to cause or have a contributory role in the development of hyperglycemia and diabetes mellitus. Without careful monitoring for the development of these conditions and control of the resulting adverse effects, patients receiving olanzapine may be at risk of developing fatal ketoacidosis. A review of post-mortem toxicological reports has revealed an increase in the incidence of post-mortem findings of acetone in decedents who were taking olanzapine over the past decade. A review of the current literature and a comprehensive review of case histories and toxicological findings were conducted at the Centre of Forensic Sciences (Toronto, Ontario). Olanzapine concentrations ranging from <62.5 to 858 ng/mL and acetone concentrations as high as 95 mg/dL were detected concurrently. Due to the unstable nature of olanzapine, in several instances quantitation was not possible despite elevated responses during qualitative screening procedures. Five cases suggesting olanzapine-induced ketoacidosis were identified based on the case history and toxicological findings. These data have been compiled and examined with respect to acetone concentrations following olanzapine use and the forensic relevance of post-mortem olanzapine and acetone concentrations are discussed. PMID:17084052

  11. Chemical-specific adjustment factors for intraspecies variability of acetone toxicokinetics using a probabilistic approach.

    PubMed

    Mörk, Anna-Karin; Johanson, Gunnar

    2010-07-01

    Human health risk assessment has begun to depart from the traditional methods by replacement of the default assessment factors by more reasonable, data-driven, so-called chemical-specific adjustment factors (CSAFs). This study illustrates a scheme for deriving CSAFs in the general and occupationally exposed populations by quantifying the intraspecies toxicokinetic variability in surrogate dose using probabilistic methods. Acetone was used as a model substance. The CSAFs were derived by Monte Carlo simulation, combining a physiologically based pharmacokinetic model for acetone, probability distributions of the model parameters from a Bayesian analysis of male volunteer experimental data, and published distributions of physiological and anatomical parameters for females and children. The simulations covered how factors such as age, gender, endogenous acetone production, and fluctuations in workplace air concentration and workload influence peak and average acetone levels in blood, used as surrogate doses. According to the simulations, CSAFs of 2.1, 2.9, and 3.8 are sufficient to cover the differences in surrogate dose at the upper 90th, 95th, and 97.5th percentile, respectively, of the general population. However, higher factors were needed to cover the same percentiles of children. The corresponding CSAFs for the occupationally exposed population were 1.6, 1.8, and 1.9. The methodology presented herein allows for derivation of CSAFs not only for populations as a whole but also for subpopulations of interest. Moreover, various types of experimental data can readily be incorporated in the model. PMID:20400482

  12. Extraction of certain elements from aqueous methanol, ethanol and acetone by tridodecylamine and tributyl phosphate.

    PubMed

    Alian, A; Sanad, W; Khalifa, H

    1968-02-01

    The extraction of silver, mercury, selenium, zinc, cobalt and iron with tridodecylamine (TDA) and tributyl phosphate (TBP) from hydrochloric acid solutions in aqueous methanol, ethanol and acetone is reported. The presence of these additives increases extraction for some elements and decreases it for others. The effect is generally greater with TDA than with TBP. PMID:18960287

  13. A simple procedure for preparing chitin oligomers through acetone precipitation after hydrolysis in concentrated hydrochloric acid.

    PubMed

    Kazami, Nao; Sakaguchi, Masayoshi; Mizutani, Daisuke; Masuda, Tatsuhiko; Wakita, Satoshi; Oyama, Fumitaka; Kawakita, Masao; Sugahara, Yasusato

    2015-11-01

    Chitin oligomers are of interest because of their numerous biologically relevant properties. To prepare chitin oligomers containing 4-6 GlcNAc units [(GlcNAc)4-6], α- and β-chitin were hydrolyzed with concentrated hydrochloric acid at 40 °C. The reactant was mixed with acetone to recover the acetone-insoluble material, and (GlcNAc)4-6 was efficiently recovered after subsequent water extraction. Composition analysis using gel permeation chromatography and MALDI-TOF mass spectrometry indicated that (GlcNAc)4-6 could be isolated from the acetone-insoluble material with recoveries of approximately 17% and 21% from the starting α-chitin and β-chitin, respectively. The acetone precipitation method is highly useful for recovering chitin oligomers from the acid hydrolysate of chitin. The changes in the molecular size and higher-order structure of chitin during the course of hydrolysis were also analyzed, and a model that explains the process of oligomer accumulation is proposed. PMID:26256353

  14. Photooxidation of Isopropanol and Acetone Using TiO(sub 2) Suspension and UV Light

    SciTech Connect

    El-Morsi, Taha; Nanny, Mark A.

    2004-03-31

    Small polar organic compounds such as alcohols, ketones and aldehydes are highly soluble and do not adsorb strongly to the TiO2 surface and, therefore, may be fairly resistant to photocatalytic degradation. Photodegradation of an aqueous solution of isopropanol and its resulting photodegradation product acetone was investigated as a function of TiO2 substrate concentrations and solution ionic strength and pH. In the presence of 2g/L TiO2, isopropanol completely disappeared within 3 hrs, resulting in the nearly complete transformation into acetone. Subsequent photodegradation of acetone occurred at a much slower rate and resulted in complete mineralization. Increasing the pH slightly decreased the photodegradation rate. Conversely, the degradation rate was enhanced slightly by increasing the ionic strength. The presence of tetranitromethane decreased the isopropanol degradation significantly. This result, combined with the minimal degree of adsorption of isopropanol and acetone onto the surface of the photocatalyst, suggests that the photodegradation pathway occurs via free OH radicals in bulk solution rather than on the catalyst surface.

  15. Assessment of in situ butanol recovery by vacuum during acetone butanol ethanol (ABE) fermentation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Butanol fermentation is product limiting due to butanol toxicity to microbial cells. Butanol (boiling point: 118 deg C) boils at a greater temperature than water (boiling point: 100 deg C) and application of vacuum technology to integrated acetone-butanol-ethanol (ABE) fermentation and recovery may ...

  16. Methyl salicylate overdose

    MedlinePlus

    Methyl salicylate (oil of wintergreen) is a chemical that smells like wintergreen. It is used in many over- ... muscle ache creams. It is related to aspirin. Methyl salicylate overdose occurs when someone swallows a dangerous amount ...

  17. Comparative study of free and immobilized lipase from Bacillus aerius and its application in synthesis of ethyl ferulate.

    PubMed

    Saun, Nitin Kumar; Narwal, Sunil Kumar; Dogra, Priyanka; Chauhan, Ghanshyam Singh; Gupta, Reena

    2014-01-01

    In the present study, a purified lipase from Bacillus aerius immobilized on celite matrix was used for synthesis of ethyl ferulate. The celite-bound lipase exposed to glutaraldehyde showed 90.02% binding efficiency. It took two hours to bind maximally onto the support. The pH and temperature optima of the immobilized lipase were same as those of free enzyme i.e 9.5 and 55°C. Among different substrates both free and immobilized lipase showed maximum affinity towards p-nitrophenyl palmitate (p-NPP). The lipase activity was found to be stimulated in the presence of Mg(2+) in case of free enzyme while Zn(2+) and Fe(3+) showed stimulatory effect on immobilized lipase whereas salt ions as well as chelating agents inhibited activity of both free and immobilized lipase. Maximum enzyme activity was observed in n-hexane as organic solvent followed by n-heptane for both free and immobilized lipase, however CCl4, acetone and benzene inhibited the enzyme activity. Moreover, all the selected detergents (SDS, Triton X-100, Tween 80 and Tween 20) had an inhibitory effect on both free and immobilized enzyme activity. The celite bound lipase (1.5%) efficiently performed maximum esterification (2.51 moles/l) of ethanol and ferulic acid (100 mM each, at a molar ratio of 1:3) when incubated at 55°C for 48 h resulting in the formation of ester ethyl ferulate. PMID:25099909

  18. Ethyl-p-aminobenzoate (Benzocaine): efficacy as an anesthetic for five species of freshwater fish

    USGS Publications Warehouse

    Dawson, V.K.; Gilderhus, P.A.

    1979-01-01

    Ethyl-p-aminobenzoate (benzocaine) was tested for its efficacy as an anesthetic for rainbow trout (Salmo gairdnerii, brown trout (Salmo truttas, northern pike (Esox lucius). carp (Cyprinus carpio), and largemouth bass (Mieropterus salmoidesi. Since benzocaine is not water soluble, it was applied with acetone as a carrier. Concentrations of 100 to 200 mg!l were required for large adult northern pike, compared with 50 to 100 mg/l for small fish. Rates of sedation and recovery were slower in cold water than in warm water. Water hardness had little influence on the activity of benzocaine. Fish were anesthetized faster and recovered more slowly in acid than in alkaline water. Benzocaine produced deep anesthesia, but concentrations that rendered the fish handleable within 5 min were generally not safe for exposures longer than 15 min. Concentrations of benzocaine efficacious for fish were not acutely toxic to eggs of coho salmon (Oncorhynchus kisutch), chinook salmon (Oncorhynchus tshauiytschas, rainbow trout, brown trout, or lake trout (Salvelinus namaycush). Benzocaine is not registered for fishery use and is neither more effective nor safer than the registered anesthetic, tricaine methanesulfonate (MS-222l.

  19. An Acetone Microsensor with a Ring Oscillator Circuit Fabricated Using the Commercial 0.18 μm CMOS Process

    PubMed Central

    Yang, Ming-Zhi; Dai, Ching-Liang; Shih, Po-Jen

    2014-01-01

    This study investigates the fabrication and characterization of an acetone microsensor with a ring oscillator circuit using the commercial 0.18 μm complementary metal oxide semiconductor (CMOS) process. The acetone microsensor contains a sensitive material, interdigitated electrodes and a polysilicon heater. The sensitive material is α-Fe2O3 synthesized by the hydrothermal method. The sensor requires a post-process to remove the sacrificial oxide layer between the interdigitated electrodes and to coat the α-Fe2O3 on the electrodes. When the sensitive material adsorbs acetone vapor, the sensor produces a change in capacitance. The ring oscillator circuit converts the capacitance of the sensor into the oscillation frequency output. The experimental results show that the output frequency of the acetone sensor changes from 128 to 100 MHz as the acetone concentration increases 1 to 70 ppm. PMID:25036331

  20. BaFe12O19 powder with high magnetization prepared by acetone-aided coprecipitation

    NASA Astrophysics Data System (ADS)

    Yu, Hsuan-Fu

    2013-09-01

    BaFe12O19 particles with high magnetization were produced using an acetone-aided coprecipitation process. An aqueous solution of iron and barium nitrates, in an Fe3+/Ba2+ molar ratio of 12, was added in a stirred precipitation liquid medium composed of H2O, CH3(CO)CH3 and NH4OH. After reacting metallic ions with ammonia, the precipitates were formed, centrifugally filtered, freeze dried and calcined. Effects of amount of the acetone in the precipitation liquid medium on the formation of crystalline BaFe12O19 were investigated. The presence of acetone in the precipitation liquid medium can greatly promote formation of the crystalline BaFe12O19 at temperature as low as 650 °C and can enhance magnetization of the derived particles. On the other hand, raising the calcination temperature can effectively accelerate development of crystallite morphology and magnetic characters of the barium hexaferrites. While the barium hexaferrite powder obtained without acetone additions and calcined at 1000 °C had magnetization (measured at 50 kOe; M(50 kOe)) of 63.5 emu/g, remanence magnetization (Mr) of 31.3 emu/g and coercivity (Hc) of 4.7 kOe, the single magnetic domain size BaFe12O19 powder with M(50 kOe) of 70.6 emu/g, Mr of 34.4 emu/g and Hc of 3.7 kOe was produced at 1000 °C, using a precipitation liquid medium of 64 vol% acetone.

  1. Kinetics of hydroperoxy radical reactions with acetone/HO2 adduct and with acetonylperoxy radical

    NASA Astrophysics Data System (ADS)

    Grieman, F. J.; VanDerGeest, K.; Newenhouse, E.; Watkins, K.; Noell, A. C.; Hui, A.; Sander, S. P.; Okumura, M.

    2013-12-01

    Reactions of hydroperoxy radical, HO2, with acetone and with acetonylperoxy radical, CH3C(O)CH2OO, may play an important role in the oxidation chemistry of the troposphere. Using a temperature-controlled slow-flow tube cell and laser flash photolysis of Cl2 to produce HO2 and CH3C(O)CH2OO from methanol and acetone, respectively, we studied the chemical kinetics involved over the temperature range of 215 to 298 K at 100 Torr. Rates of chemical reactions were determined by monitoring the HO2 concentration as a function of time by near-IR diode laser wavelength modulation spectroscopy. (See Fig.1.) The primary reactions are rapid (<100 μsec) reactions to form the adducts HO2-CH3OH and HO2-CH3C(O)CH3 followed by HO2 reactions with itself, the adducts (chaperone mechanisms), and acetonylperoxy radical. The equilibrium constants for adduct formation were determined in previous work.1,2 In this work, rate coefficients were determined for the acetone chaperone mechanism over the entire temperature range. (E.g., see Fig. 2.) The rate coefficients and energies obtained are very similar to those found for the methanol case.1 Rate coefficients for the CH3C(O)CH2OO/HO2 reaction were also determined over a smaller temperature range, extending the measured value beyond room temperature, and yielding an activation energy. 1. Christensen et al. J. Phys. Chem. A 2006, 110, 6948-6959. 2. Grieman et al. J. Phys. Chem. A 2011, 115, 10527-10538. Fig.1. HO2 decay for HO2/Acetone chemistry at T = 298 K. Fig.2. Determining rate coefficient (k") for HO2/acetone chaperone effect at T = 222.5 K.

  2. Profiling and relative quantification of phosphatidylethanolamine based on acetone stable isotope derivatization.

    PubMed

    Wang, Xiang; Wei, Fang; Xu, Ji-qu; Lv, Xin; Dong, Xu-yan; Han, Xianlin; Quek, Siew-young; Huang, Feng-hong; Chen, Hong

    2016-01-01

    Phosphatidylethanolamine (PE) is considered to be one of the pivotal lipids for normal cellular function as well as disease initiation and progression. In this study, a simple, efficient, reliable, and inexpensive method for the qualitative analysis and relative quantification of PE, based on acetone stable isotope derivatization combined with double neutral loss scan-shotgun electrospray ionization tandem-quadrupole mass spectrometry analysis (ASID-DNLS-Shotgun ESI-MS/MS), was developed. The ASID method led to alkylation of the primary amino groups of PE with an isopropyl moiety. The use of acetone (d0-acetone) and deuterium-labeled acetone (d6-acetone) introduced a 6 Da mass shift that was ideally suited for relative quantitative analysis, and enhanced sensitivity for mass analysis. The DNLS model was introduced to simultaneously analyze the differential derivatized PEs by shotgun ESI-MS/MS with high selectivity and accuracy. The reaction specificity, labeling efficiency, and linearity of the ASID method were thoroughly evaluated in this study. Its excellent applicability was validated by qualitative and relative quantitative analysis of PE species presented in liver samples from rats fed different diets. Using the ASID-DNLS-Shotgun ESI-MS/MS method, 45 PE species from rat livers have been identified and quantified in an efficient manner. The level of total PEs tended to decrease in the livers of rats on high fat diets compared with controls. The levels of PE 32:1, 34:3, 34:2, 36:3, 36:2, 42:10, plasmalogen PE 36:1 and lyso PE 22:6 were significantly reduced, while levels of PE 36:1 and lyso PE 16:0 increased. PMID:26703264

  3. Aneuploidy induction in Saccharomyces cerevisiae by two solvent compounds, 1-methyl-2-pyrrolidinone and 2-pyrrolidinone

    SciTech Connect

    Mayer, V.M.; Goin, C.J.; Taylor-Mayer, R.E.

    1988-01-01

    A number of solvent compounds, that were tested in Saccharomyces cerevisiae were potent inducers of aneupolidy, although they did not induce any other genetic effects. As an extention of these earlier findings, 1-methyl-2-pyrrolidinone was tested and was found to induce aneuploidy. Several structurally related compounds were also tested; 2-pyrrolidinone induced aneuploidy, but succinimide, pyrrolidine, 1-methylpyrrolidine, 1-methyl-3-pyrrolidinol, and 2-pyrrolidineethanol did not. Maleimide and its N-hydroxy, N-methyl, and N-ethyl derivatives were also negative for aneuploidy induction.

  4. Techniques in protein methylation.

    PubMed

    Lee, Jaeho; Cheng, Donghang; Bedford, Mark T

    2004-01-01

    Proteins can be methylated on the side-chain nitrogens of arginine and lysine residues or on carboxy-termini. Protein methylation is a way of subtly changing the primary sequence of a peptide so that it can encode more information. This common posttranslational modification is implicated in the regulation of a variety of processes including protein trafficking, transcription and protein-protein interactions. In this chapter, we will use the arginine methyltransferases to illustrate different approaches that have been developed to assess protein methylation. Both in vivo and in vitro methylation techniques are described, and the use of small molecule inhibitors of protein methylation will be demonstrated. PMID:15173617

  5. 46 CFR 151.50-42 - Ethyl ether.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 46 Shipping 5 2011-10-01 2011-10-01 false Ethyl ether. 151.50-42 Section 151.50-42 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) CERTAIN BULK DANGEROUS CARGOES BARGES CARRYING BULK LIQUID HAZARDOUS MATERIAL CARGOES Special Requirements § 151.50-42 Ethyl ether. (a)(1) Gravity...

  6. Potent and selective inhibition of human immunodeficiency virus type 1 (HIV-1) by 5-ethyl-6-phenylthiouracil derivatives through their interaction with the HIV-1 reverse transcriptase.

    PubMed Central

    Baba, M; De Clercq, E; Tanaka, H; Ubasawa, M; Takashima, H; Sekiya, K; Nitta, I; Umezu, K; Nakashima, H; Mori, S

    1991-01-01

    In the search for 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine (HEPT) derivatives, we have found several 5-ethyl-6-(phenylthio)uracil analogues to be highly potent and selective inhibitors of human immunodeficiency virus (HIV) type 1. 1-Benzyloxymethyl-5-ethyl-6-phenylthiouracil, the most potent congener of the series, inhibits HIV-1 replication in a variety of cell systems, including peripheral blood lymphocytes, at a concentration of 1.5-7.0 nM, which is lower by a factor of 10(3) than the 50% antivirally effective concentration of the parent compound HEPT. The 5-ethyl-6-(phenylthio)uracil analogues, like HEPT itself, do not inhibit HIV-2 replication but do inhibit replication of 3'-azido-3'-deoxythymidine-resistant mutants of HIV-1. 1-Benzyloxy-methyl-5-ethyl-6-phenylthiouracil and its congeners are targeted at the HIV-1 reverse transcriptase (RT). They do not inhibit HIV-2 RT. They do not need to be metabolized to exert their inhibitory effect on HIV-1 RT. Yet this inhibitory effect is competitive with the natural substrate dTTP. The HEPT derivatives represent a group of RT inhibitors with a unique mode of interaction with HIV-1 RT. PMID:1706522

  7. A morphogenetic regulatory role for ethyl alcohol in Candida albicans.

    PubMed

    Chauhan, Nitin M; Raut, Jayant S; Karuppayil, S Mohan

    2011-11-01

    Regulation of morphogenesis through the production of chemical signalling molecules such as isoamyl alcohol, 2-phenylethyl alcohol, 1-dodecanol, E-nerolidol and farnesol is reported in Candida albicans. The present study focuses on the effect of ethyl alcohol on C. albicans dimorphism and biofilm development. Ethyl alcohol inhibited germ tube formation induced by the four standard inducers in a concentration-dependent manner. The germ tube inhibitory concentration (4%) did not have any effect on the growth and viability of C. albicans cells. Ethyl alcohol also inhibited the elongation of germ tubes. Four percentage of ethyl alcohol significantly inhibited biofilm development on polystyrene and silicone surfaces. We suggest a potential morphogenetic regulatory role for ethyl alcohol, which may influence dissemination, virulence and establishment of infection. PMID:21605190

  8. Fragmentation dynamics of the ethyl bromide and ethyl iodide cations: a velocity-map imaging study.

    PubMed

    Gardiner, Sara H; Karsili, Tolga N V; Lipciuc, M Laura; Wilman, Edward; Ashfold, Michael N R; Vallance, Claire

    2014-02-01

    The photodissociation dynamics of ethyl bromide and ethyl iodide cations (C2H5Br(+) and C2H5I(+)) have been studied. Ethyl halide cations were formed through vacuum ultraviolet (VUV) photoionization of the respective neutral parent molecules at 118.2 nm, and were photolysed at a number of ultraviolet (UV) photolysis wavelengths, including 355 nm and wavelengths in the range from 236 to 266 nm. Time-of-flight mass spectra and velocity-map images have been acquired for all fragment ions and for ground (Br) and spin-orbit excited (Br*) bromine atom products, allowing multiple fragmentation pathways to be investigated. The experimental studies are complemented by spin-orbit resolved ab initio calculations of cuts through the potential energy surfaces (along the RC-Br/I stretch coordinate) for the ground and first few excited states of the respective cations. Analysis of the velocity-map images indicates that photoexcited C2H5Br(+) cations undergo prompt C-Br bond fission to form predominantly C2H5(+) + Br* products with a near-limiting 'parallel' recoil velocity distribution. The observed C2H3(+) + H2 + Br product channel is thought to arise via unimolecular decay of highly internally excited C2H5(+) products formed following radiationless transfer from the initial excited state populated by photon absorption. Broadly similar behaviour is observed in the case of C2H5I(+), along with an additional energetically accessible C-I bond fission channel to form C2H5 + I(+) products. HX (X = Br, I) elimination from the highly internally excited C2H5X(+) cation is deemed the most probable route to forming the C2H4(+) fragment ions observed from both cations. Finally, both ethyl halide cations also show evidence of a minor C-C bond fission process to form CH2X(+) + CH3 products. PMID:24317740

  9. Mechanistic insight into alkylation of the ethyl acetoacetate anion with different ethyl halides

    NASA Astrophysics Data System (ADS)

    Marković, S.; Đurđević, J.; Vukosavljević, M.; Petrović, Z.

    2013-12-01

    The alkylation reactions of the ambident ethyl acetoacetate anion with C2H5X (X = F, Cl, Br, and I) in the O2, C3, and O4 positions of the anion were investigated at the B3LYP/6-311+G( d,p) level of theory. It was found that the ethylation reaction does not occur in the position O4, as well as with ethyl fluoride in any position of the anion, due to very high activation energies and thermodynamic instability of the hypothetic products. The activation energies for the reactions in the position O2 are lower in comparison to the position C3, but the products of the reactions in the C3 position are more stable than those in the position O4, implying that the C/O products ratio is controlled by both thermodynamic and kinetic factors, leading to the O2-product with the chloride, and C3-product with the iodide as leaving group.

  10. Determination of equilibrium constants for the reaction between acetone and HO2 using infrared kinetic spectroscopy.

    PubMed

    Grieman, Fred J; Noell, Aaron C; Davis-Van Atta, Casey; Okumura, Mitchio; Sander, Stanley P

    2011-09-29

    The reaction between the hydroperoxy radical, HO(2), and acetone may play an important role in acetone removal and the budget of HO(x) radicals in the upper troposphere. We measured the equilibrium constants of this reaction over the temperature range of 215-272 K at an overall pressure of 100 Torr using a flow tube apparatus and laser flash photolysis to produce HO(2). The HO(2) concentration was monitored as a function of time by near-IR diode laser wavelength modulation spectroscopy. The resulting [HO(2)] decay curves in the presence of acetone are characterized by an immediate decrease in initial [HO(2)] followed by subsequent decay. These curves are interpreted as a rapid (<100 μs) equilibrium reaction between acetone and the HO(2) radical that occurs on time scales faster than the time resolution of the apparatus, followed by subsequent reactions. This separation of time scales between the initial equilibrium and ensuing reactions enabled the determination of the equilibrium constant with values ranging from 4.0 × 10(-16) to 7.7 × 10(-18) cm(3) molecule(-1) for T = 215-272 K. Thermodynamic parameters for the reaction determined from a second-law fit of our van't Hoff plot were Δ(r)H°(245) = -35.4 ± 2.0 kJ mol(-1) and Δ(r)S°(245) = -88.2 ± 8.5 J mol(-1) K(-1). Recent ab initio calculations predict that the reaction proceeds through a prereactive hydrogen-bonded molecular complex (HO(2)-acetone) with subsequent isomerization to a hydroxy-peroxy radical, 2-hydroxyisopropylperoxy (2-HIPP). The calculations differ greatly in the energetics of the complex and the peroxy radical, as well as the transition state for isomerization, leading to significant differences in their predictions of the extent of this reaction at tropospheric temperatures. The current results are consistent with equilibrium formation of the hydrogen-bonded molecular complex on a short time scale (100 μs). Formation of the hydrogen-bonded complex will have a negligible impact on the

  11. Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethyl-idene]-N-ethyl-hydra-zine-1-carbo-thio-amide.

    PubMed

    de Oliveira, Adriano Bof; Lira de Farias, Renan; Näther, Christian; Jess, Inke

    2015-03-01

    In the title compound, C12H15N3O2S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515 (14) Å], the N-N-C(=S)-N fragment is also nearly planar [the maximum deviation being 0.0480 (10) Å], and the dihedral angle between their mean planes is 23.49 (10)°. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers. The dimers are stacked along the a axis with neighbouring columns having the same direction; however, the mol-ecules show different orientations leading to a centrosymmetric arrangement. In the crystal, the methyl-ene group of the ethyl substituent and the terminal methyl H atoms are disordered over two sets of sites and were refined using a split model with an occupancy ratio of 0.5:0.5. PMID:25844252

  12. Effects of acetone on electrooxidation of 2-propanol in alkaline medium on the Pd/Ni-foam electrode

    NASA Astrophysics Data System (ADS)

    Cheng, Yuanhui; Liu, Yao; Cao, Dianxue; Wang, Guiling; Gao, Yinyi

    2011-03-01

    Acetone is the main product of 2-propanol electrooxidation in both acid and alkaline electrolytes; it always co-exists with 2-propanol in the reaction solution due to its liquid nature. Whether acetone will affect the electrooxidation of 2-propanol has not been well documented, which is a key issue that needs to be addressed for the direct 2-propanol fuel cell. In this study, the influence of acetone on the electrooxidation of 2-propanol in alkaline medium is investigated, using state-of-the-art Pd electrode, by cyclic voltammetry and chronoamperometry. The electrode is prepared using a chemical replacement method, by dipping nickel foam into acidified PdCl2 solution, and characterized by scanning electron microscopy. We found that the presence of acetone adversely affects electrooxidation performance of 2-propanol and substantially reduces the oxidation current of 2-propanol on Pd in alkaline medium. The acetone poisoning effect is interpreted by a competitive adsorption mechanism, in which acetone adsorbs onto Pd surface and occupies the active sites for 2-propanol electrooxidation, leading to a significant decrease in the number of these sites for 2-propanol electrooxidation. The results of this study point out that efficient electrocatalysts for 2-propanol electrooxidation in alkaline electrolytes must be non-adsorptive to acetone besides being highly active to 2-propanol oxidation.

  13. 40 CFR 721.6660 - Polymer of alkanepolyol and poly-alkyl-poly-iso-cyan-ato-car-bo-mo-no-cycle, acetone oxime...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-poly-iso-cyan-ato-car-bo-mo-no-cycle, acetone oxime-blocked (generic name). 721.6660 Section 721.6660... Polymer of alkanepolyol and poly-alkyl-poly-iso-cyan-ato-car-bo-mo-no-cycle, acetone oxime-blocked..., acetone oxime-blocked (PMN P-88-1658) is subject to reporting under this section for the significant...

  14. Synthesis of renewable diesel with the 2-methylfuran, butanal and acetone derived from lignocellulose.

    PubMed

    Li, Guangyi; Li, Ning; Yang, Jinfan; Wang, Aiqin; Wang, Xiaodong; Cong, Yu; Zhang, Tao

    2013-04-01

    In this work, the hydroxyalkylation/alkylation of 2-methylfuran (2-MF) with acetone and butanal was investigated over a series of solid acid catalysts. Among the investigated candidates, Nafion-212 resin demonstrated the highest activity and stability for both reactions. Butanal is more reactive than acetone in hydroxyalkylation/alkylation, which can be rationalized by the steric and electronic effects of alkyl group. Finally, the hydroxyalkylation/alkylation products as prepared were directly hydrodeoxygenated over Pd/C, Pt/C and Ni-WxC/C catalysts. Evidently higher carbon yields to diesel were obtained when hydroxyalkylation/alkylation product of 2-MF with butanal was used as the feedstock. This can be considered as another advantage of 2-MF-butanal route. It is interesting that Ni-WxC/C catalyst exhibited excellent catalytic performance and good stability in the hydrodeoxygenation of hydroxyalkylation/alkylation products, which made it a promising substitute for the noble metal catalysts. PMID:23500561

  15. Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes

    SciTech Connect

    Rios, Daniel; Schoendorff, George E.; Van Stipdonk, Michael J.; Gordon, Mark S.; Windus, Theresa L.; Gibson, John K.; De Jong, Wibe A.

    2012-12-03

    Combined collision-induced dissociation mass-spectrometry experiments and DFT calculations were employed to elucidate the molecular structure of "hypercoordinated" species and the energetics of water-elimination reactions of uranyl acetone complexes observed in earlier work (Rios, D.; Rutkowski, P. X.; Van Stipdonk, M. J.; Gibson, J. K. Inorg. Chem. 2011, 50, 4781). It is shown that the "hypercoordinated" species contain diacetone alcohol ligands bonded in either bidentate or monodentate fashion, which are indistinguishable from (acetone)2 in mass spectrometry. Calculations confirm that four diacetone ligands can form stable complexes, but that the effective number of atoms coordinating with uranium in the equatorial plane does not exceed five. Diacetone alcohol ligands are shown to form mesityl oxide ligands and alkoxide species through the elimination of water, providing an explanation for the observed water-elimination reactions.

  16. Graphene oxide foams and their excellent adsorption ability for acetone gas

    SciTech Connect

    He, Yongqiang; Zhang, Nana; Wu, Fei; Xu, Fangqiang; Liu, Yu; Gao, Jianping

    2013-09-01

    Graphical abstract: - Highlights: • GO and RGO foams were prepared using a simple and green method, unidirectional freeze-drying. • The porous structure of the foams can be adjusted by changing GO concentrations. • GO and RGO foams show good adsorption efficiency for acetone gas. - Abstract: Graphene oxide (GO) and reduced graphene oxide (RGO) foams were prepared using a unidirectional freeze-drying method. These porous carbon materials were characterized by thermal gravimetric analysis, differential scanning calorimetry, X-ray photoelectron spectroscopy and scanning electron microscopy. The adsorption behavior of the two kinds of foams for acetone was studied. The result showed that the saturated adsorption efficiency of the GO foams was over 100%, and was higher than that of RGO foams and other carbon materials.

  17. Production of acetone, butanol, and ethanol from biomass of the green seaweed Ulva lactuca.

    PubMed

    van der Wal, Hetty; Sperber, Bram L H M; Houweling-Tan, Bwee; Bakker, Robert R C; Brandenburg, Willem; López-Contreras, Ana M

    2013-01-01

    Green seaweed Ulva lactuca harvested from the North Sea near Zeeland (The Netherlands) was characterized as feedstock for acetone, ethanol and ethanol fermentation. Solubilization of over 90% of sugars was achieved by hot-water treatment followed by hydrolysis using commercial cellulases. A hydrolysate was used for the production of acetone, butanol and ethanol (ABE) by Clostridium acetobutylicum and Clostridium beijerinckii. Hydrolysate-based media were fermentable without nutrient supplementation. C. beijerinckii utilized all sugars in the hydrolysate and produced ABE at high yields (0.35 g ABE/g sugar consumed), while C. acetobutylicum produced mostly organic acids (acetic and butyric acids). These results demonstrate the great potential of U. lactuca as feedstock for fermentation. Interestingly, in control cultures of C. beijerinckii on rhamnose and glucose, 1,2 propanediol was the main fermentation product (9.7 g/L). PMID:23201525

  18. Technical and economic assessment of processes for the production of butanol and acetone

    NASA Technical Reports Server (NTRS)

    1982-01-01

    This report represents a preliminary technical and economic evaluation of a process which produces mixed solvents (butaol/acetone/ethanol) via fermentation of sugars derived from renewable biomass resources. The objective is to assess the technology of producing butanol/acetone from biomass, and select a viable process capable of serving as a base case model for technical and economic analysis. It is anticipated that the base case process developed herein can then be used as the basis for subsequent studies concerning biomass conversion processes capable of producing a wide range of chemicals. The general criteria utilized in determining the design basis for the process are profit potential and non-renewable energy displacement potential. The feedstock chosen, aspen wood, was selected from a number of potential renewable biomass resources as the most readily available in the United States and for its relatively large potential for producing reducing sugars.

  19. Investigations on the structure of DMSO and acetone in aqueous solution

    SciTech Connect

    McLain, Sylvia E; Soper, Alan K

    2007-01-01

    Aqueous solutions of dimethyl sulfoxide (DMSO) and acetone have been investigated using neutron diffraction augmented with isotopic substitution and empirical potential structure refinement computer simulations. Each solute has been measured at two concentrations-1:20 and 1:2 solute:water mole ratios. At both concentrations for each solute, the tetrahedral hydrogen bonding network of water is largely unperturbed, though the total water molecule coordination number is reduced in the higher 1:2 concentrations. With higher concentrations of acetone, water tends to segregate into clusters, while in higher concentrations of DMSO the present study reconfirms that the structure of the liquid is dominated by DMSO-water interactions. This result may have implications for the highly nonideal behavior observed in the thermodynamic functions for 1:2 DMSO-water solutions.

  20. Proton transfer reactions between nitric acid and acetone, hydroxyacetone, acetaldehyde and benzaldehyde in the solid phase.

    PubMed

    Lasne, Jérôme; Laffon, Carine; Parent, Philippe

    2012-12-01

    The heterogeneous and homogeneous reactions of acetone, hydroxyacetone, acetaldehyde and benzaldehyde with solid nitric acid (HNO(3)) films have been studied with Reflection-Absorption Infrared Spectroscopy (RAIRS) under Ultra-High Vacuum (UHV) conditions in the 90-170 K temperature range. In the bulk or at the surface of the films, nitric acid transfers its proton to the carbonyl function of the organic molecules, producing protonated acetone-H(+), hydroxyacetone-H(+), acetaldehyde-H(+) and benzaldehyde-H(+), and nitrate anions NO(3)(-), a reaction not observed when nitric acid is previously hydrated [J. Lasne, C. Laffon and Ph. Parent, Phys. Chem. Chem. Phys., 2012, 14, 697]. This provides a molecular-scale description of the carbonyl protonation reaction in an acid medium, the first step of the acid-catalyzed condensation of carbonyl compounds, fuelling the growth of secondary organic aerosols (SOA) in the atmosphere. PMID:23090634