ChemSpider 2D Image | Methyl 2-Methylthiobutyrate | C6H12OS

Methyl 2-Methylthiobutyrate

  • Molecular FormulaC6H12OS
  • Average mass132.224 Da
  • Monoisotopic mass132.060883 Da
  • ChemSpider ID58776

More details:






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

255-648-9 [EINECS]
2-Méthylbutanethioate de S-méthyle [French] [ACD/IUPAC Name]
Butanethioic acid, 2-methyl-, S-methyl ester [ACD/Index Name]
Methyl 2-Methylthiobutyrate
S-Methyl 2-methylbutanethioate [ACD/IUPAC Name]
S-Methyl-2-methylbutanthioat [German] [ACD/IUPAC Name]
42075-45-6 [RN]
BUTANETHIOICACID,2-METHYL,S-METHYLESTER
Methyl 2-methyl(thiobutyrate)
Methyl-2-methyl thiobutyrate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 158.1±9.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 44.0±12.3 °C
Index of Refraction: 1.456
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.58
ACD/KOC (pH 5.5): 430.47
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.58
ACD/KOC (pH 7.4): 430.47
Polar Surface Area: 42 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 139.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3701
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8514.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.615E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -2.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3188
   Biowin6 (MITI Non-Linear Model):   0.2883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4575
 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):  196 Pa (1.47 mm Hg)
  Log Koa (Koawin est  ): 3.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-008 
       Octanol/air (Koa) model:  1.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  1.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6875 E-12 cm3/molecule-sec
      Half-Life =     1.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.17
      Log Koc:  1.401 

 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 = 0.550 (BCF = 3.548)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.785  hours
    Half-Life from Model Lake :      159.5  hours   (6.647 days)

 Removal In Wastewater Treatment:
    Total removal:               8.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                6.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.71            33.4         1000       
   Water     37.6            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0957          3.24e+003    0          
     Persistence Time: 270 hr




                    

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