ChemSpider 2D Image | S-Methyl 2-methylpropanethioate | C5H10OS

S-Methyl 2-methylpropanethioate

  • Molecular FormulaC5H10OS
  • Average mass118.197 Da
  • Monoisotopic mass118.045235 Da
  • ChemSpider ID468308

More details:






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

1Y1&VS1 [WLN]
2-Méthylpropanethioate de S-méthyle [French] [ACD/IUPAC Name]
42075-42-3 [RN]
Methyl isobutanethioate
Propanethioic acid, 2-methyl-, S-methyl ester [ACD/Index Name]
S-Methyl 2-methylpropanethioate [ACD/IUPAC Name]
S-Methyl 2-methylpropanethiolate
S-Methyl-2-methylpropanthioat [German] [ACD/IUPAC Name]
2-methylpropanethioic acid S-methyl ester
MFCD22377272
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C49X23N7M7 [DBID]
UNII:C49X23N7M7 [DBID]
UNII-C49X23N7M7 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      841 (estimated with error: 89) NIST Spectra mainlib_99430
    • Retention Index (Normal Alkane):

      1140 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 42075423; 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
    • Retention Index (Linear):

      1141 (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: 250 C; CAS no: 42075423; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kourkoutas, D.; Elmore, J.S.; Mottram, D.S., Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons, Food Chem., 97, 2006, 95-102.) 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: 134.0±9.0 °C at 760 mmHg
Vapour Pressure: 8.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 30.6±12.3 °C
Index of Refraction: 1.454
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.51
ACD/KOC (pH 5.5): 200.02
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 200.02
Polar Surface Area: 42 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 122.5±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.099e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.368E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -2.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3111
   Biowin6 (MITI Non-Linear Model):   0.2833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 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):  549 Pa (4.12 mm Hg)
  Log Koa (Koawin est  ): 3.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-009 
       Octanol/air (Koa) model:  7.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-007 
       Mackay model           :  4.37E-007 
       Octanol/air (Koa) model:  5.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0734 E-12 cm3/molecule-sec
      Half-Life =     2.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.03
      Log Koc:  1.115 

 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 = 0.172 (BCF = 1.485)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.896  hours
    Half-Life from Model Lake :      166.4  hours   (6.933 days)

 Removal In Wastewater Treatment:
    Total removal:               7.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                5.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10              63           1000       
   Water     42.6            360          1000       
   Soil      47.3            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 263 hr




                    

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