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Methylsulfonylmethane C2H6O2S structure – Flashcards

Flashcard maker : Darryl Wooten

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Therapeutical Effect:
Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₂H₆O₂S
Average mass	94.133 Da
Density	1.1±0.1 g/cm³
Boiling Point	240.9±8.0 °C at 760 mmHg
Flash Point	143.3±0.0 °C
Molar Refractivity	20.1±0.4 cm³
Polarizability	8.0±0.5 10^-24cm³
Surface Tension	31.0±3.0 dyne/cm
Molar Volume	82.6±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

110 °C TCI M1239, M0509

108-111 °C Alfa Aesar

108-110 °C Oxford University Chemical Safety Data (No longer updated) More details

107-110 °C Merck Millipore 1505, 803284

109 °C Jean-Claude Bradley Open Melting Point Dataset 15743, 21349

110 °C Jean-Claude Bradley Open Melting Point Dataset 6920

108-111 °C Alfa Aesar B21747

109 °C FooDB FDB006725

Experimental Boiling Point:

238 °C Alfa Aesar

238 °C Oxford University Chemical Safety Data (No longer updated) More details

238 °C Alfa Aesar B21747
Experimental Flash Point:

143 °C Alfa Aesar

143 °C Oxford University Chemical Safety Data (No longer updated) More details

143 °C Alfa Aesar

143 °F (61.6667 °C)
Alfa Aesar B21747
Experimental Gravity:

1.45 g/mL Alfa Aesar B21747

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  107-109 °C J&K Scientific 219442
  
  110 °C TCI
  
  110 °C TCI M1239, M0509
Miscellaneous
- Appearance:
  
  colourless crystals Oxford University Chemical Safety Data (No longer updated) More details
- Stability:
  
  Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
- Toxicity:
  
  ORL-RAT LD50 > 5000 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21747
  
  Handle with caution. Oxford University Chemical Safety Data (No longer updated) More details
- Therapeutical Effect:
  
  antiinflammatory, antiproliferative, antiparasitic Microsource
  [01505358]
- Drug Status:
  
  agricultural use Microsource
  [01505358]
- Compound Source:
  
  Cladonia deformis and Equisetum spp Microsource
  [01505358]

Gas Chromatography

Retention Index (Kovats):

727 (estimated with error: 46) NIST Spectra mainlib_229649, replib_19624, replib_379569

1881.4 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 67710; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri

1900 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 67710; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri

1913 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 180 C; CAS no: 67710; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri

Retention Index (Normal Alkane):

925 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 67710; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri

931 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (5 min) ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 300 0C; CAS no: 67710; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri

916 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 67710; Active phase: SPB-5; Phase thickness: 1.00 um; Data type: Normal alkane RI; Authors: Sivadier, G.; Ratel, J.; Engel, E., Latency and persistence of diet volatile biomarkers in lamb fats, J. Agric. Food Chem., 57(2), 2009, 645-652.) NIST Spectra nist ri

909 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 67710; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri

911 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 230 C; CAS no: 67710; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 23, 2003, 497-511.) NIST Spectra nist ri

918 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>3C/min =>160C =>6C/min => 250C =>25C/min=> 325C; CAS no: 67710; Active phase: DB-5MS; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Young, O.A.; Lane, G.A.; Priolo, A.; Fraser, K., Pastoral and species flavour in lambs raised on pasture, lucerne or maize, J. Sci. Food Agric., 83, 2003, 93-104.) NIST Spectra nist ri

924 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Moio, L.; Langlois, D.; Etievant, P.; Addeo, F., Powerful odorants in bovine, ovine, caprine and water buffalo milk determined by means of gas chromatography-olfactometry, J. Dairy Res., 60, 1993, 215-222., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 67710; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A., Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking, J. Agric. Food Chem., 43, 1995, 773-778.) NIST Spectra nist ri

915 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 67710; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Hamilton, B.L.; Matthews, M.A.; Rule, D.C.; Field, R.A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 41(11), 1993, 1974-1981.) NIST Spectra nist ri

1887 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 250 0C; CAS no: 67710; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri

1890 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 67710; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri

1911 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 20 min; Start time: 8 min; CAS no: 67710; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes’ dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 90, 2007, 556-569.) NIST Spectra nist ri

1914 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 20 min; Start time: 8 min; CAS no: 67710; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes’ dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 90, 2007, 556-569.) NIST Spectra nist ri

1895 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 67710; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri

1869.2 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 67710; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri

Retention Index (Linear):

919 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 67710; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76.) NIST Spectra nist ri

915 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 67710; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri

926 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 67, 2000, 273-285., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio L.; Rillo L.; Ledda A.; Addeo F., Odorous constituents of ovine milk in relationship to diet, J. Dairy Sci., 79, 1996, 1322-1331.) NIST Spectra nist ri

925 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 67710; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5′-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri

924 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio L.; Rillo L.; Ledda A.; Addeo F., Odorous constituents of ovine milk in relationship to diet, J. Dairy Sci., 79, 1996, 1322-1331.) NIST Spectra nist ri

921.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 67710; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D’Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri

1912 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 67710; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 67710; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri

1895 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 67710; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri

1908 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 67710; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri

1906 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 67710; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.) NIST Spectra nist ri

1932 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 20C (5min) => 2C/min =>70C => 4C/min => 210C; CAS no: 67710; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 387, 1987, 371-378.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.1±0.1 g/cm³
Boiling Point:	240.9±8.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization:	45.8±3.0 kJ/mol
Flash Point:	143.3±0.0 °C
Index of Refraction:	1.402
Molar Refractivity:	20.1±0.4 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	-1.19
ACD/LogD (pH 5.5):	-0.74
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	9.43
ACD/LogD (pH 7.4):	-0.74
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	9.43
Polar Surface Area:	43 Å²
Polarizability:	8.0±0.5 10^-24cm³
Surface Tension:	31.0±3.0 dyne/cm
Molar Volume:	82.6±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -1.11
 Log Kow (Exper. database match) = -1.41
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00735 (Modified Grain method)
 MP (exp database): 109 deg C
 BP (exp database): 238 deg C
 Subcooled liquid VP: 0.0491 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.41 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.24E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.103E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.41 (exp database)
 Log Kaw used: -3.593 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.183
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7027
 Biowin2 (Non-Linear Model) : 0.8419
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9912 (weeks )
 Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4329
 Biowin6 (MITI Non-Linear Model): 0.4619
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6769
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.55 Pa (0.0491 mm Hg)
 Log Koa (Koawin est ): 2.183
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.58E-007 
 Octanol/air (Koa) model: 3.74E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.66E-005 
 Mackay model : 3.67E-005 
 Octanol/air (Koa) model: 2.99E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.1216 E-12 cm3/molecule-sec
 Half-Life = 5.041 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 60.498 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.926
 Log Koc: 0.693 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -1.41 (expkow database)

 Volatilization from Water:
 Henry LC: 6.24E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 92.02 hours (3.834 days)
 Half-Life from Model Lake : 1085 hours (45.22 days)

 Removal In Wastewater Treatment:
 Total removal: 2.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.54 121 1000 
 Water 45.9 360 1000 
 Soil 47.5 720 1000 
 Sediment 0.084 3.24e+003 0 
 Persistence Time: 354 hr

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Methylsulfonylmethane C2H6O2S structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Therapeutical Effect:

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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