ChemSpider 2D Image | S-Methyl propanethioate | C4H8OS

S-Methyl propanethioate

  • Molecular FormulaC4H8OS
  • Average mass104.171 Da
  • Monoisotopic mass104.029587 Da
  • ChemSpider ID455231

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5925-75-7 [RN]
Propanethioate de S-méthyle [French] [ACD/IUPAC Name]
Propanethioic acid, S-methyl ester [ACD/Index Name]
S-Methyl propanethioate [ACD/IUPAC Name]
S-Methyl-propanthioat [German] [ACD/IUPAC Name]
[5925-75-7]
1-(methylsulfanyl)propan-1-one
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-N-(2-naphthyl)acetamide [ACD/IUPAC Name]
2-[(1H-benzimidazol-2-ylmethyl)thio]-N-2-naphthylacetamide
hmdb
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3WP1B49B1P [DBID]
UNII:3WP1B49B1P [DBID]
UNII-3WP1B49B1P [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      806 (estimated with error: 89) NIST Spectra mainlib_99429
      785 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 5925757; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 5925757; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Comparison of the retention indices and differential molar free energies of solution for thiolic and carboxylic esters on gas-chromatographic columns with various polarities, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1981, 1877-1880, In original 2284-2288.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1130 (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: 5925757; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5925757; Active phase: EC-1000; Data type: Normal alkane RI; Authors: Delabre, M.-L.; Bendall, J.F., Flavour ingredients from fermented dairy streams, Expression of Multidisciplinary Flavour Sci., , 9999, 375-378.) NIST Spectra nist ri
      1131 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>6C/min =>60C =>4C/min =>160C=> 20C/min => 200C(1min); CAS no: 5925757; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M., Characterization of the volatile fraction and of free fatty acids of "Fontina Valle d'Aosta", a protected designation of origin Italian cheese, Food Chem., 105, 2007, 293-300.) NIST Spectra nist ri
    • Retention Index (Linear):

      1131 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 5925757; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 116.4±9.0 °C at 760 mmHg
Vapour Pressure: 18.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 22.0±12.3 °C
Index of Refraction: 1.454
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.53
ACD/KOC (pH 5.5): 133.37
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 133.37
Polar Surface Area: 42 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 105.7±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.786e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.326E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -2.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6980
   Biowin2 (Non-Linear Model)     :   0.8219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4525
   Biowin6 (MITI Non-Linear Model):   0.4967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  831 Pa (6.23 mm Hg)
  Log Koa (Koawin est  ): 3.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-009 
       Octanol/air (Koa) model:  3.72E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-007 
       Mackay model           :  2.89E-007 
       Octanol/air (Koa) model:  2.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7885 E-12 cm3/molecule-sec
      Half-Life =     3.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.258  hours
    Half-Life from Model Lake :      175.7  hours   (7.32 days)

 Removal In Wastewater Treatment:
    Total removal:               5.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                4.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.1            92.1         1000       
   Water     44.5            360          1000       
   Soil      44.3            720          1000       
   Sediment  0.0853          3.24e+003    0          
     Persistence Time: 272 hr




                    

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