ChemSpider 2D Image | Methyl 2-(methylthio)butyrate | C6H12O2S

Methyl 2-(methylthio)butyrate

  • Molecular FormulaC6H12O2S
  • Average mass148.223 Da
  • Monoisotopic mass148.055801 Da
  • ChemSpider ID487322

More details:

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

1925141 [Beilstein]
1SY2&VO1 [WLN]
2-(Méthylsulfanyl)butanoate de méthyle [French] [ACD/IUPAC Name]
2-(Methylthio)butyric acid methyl ester
51534-66-8 [RN]
Butanoic acid, 2-(methylthio)-, methyl ester [ACD/Index Name]
Methyl 2-(methylmercapto)butyrate
Methyl 2-(methylsulfanyl)butanoate [ACD/IUPAC Name]
Methyl 2-(methylthio)butanoate
Methyl 2-(methylthio)butyrate [ACD/IUPAC Name]
More...

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

9SE19X9J2G [DBID]
UNII:9SE19X9J2G [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 176.1±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.68
ACD/KOC (pH 5.5): 238.15
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.68
ACD/KOC (pH 7.4): 238.15
Polar Surface Area: 52 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 145.4±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5239
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7366.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.430E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -3.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8512
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6149
   Biowin6 (MITI Non-Linear Model):   0.7467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  144 Pa (1.08 mm Hg)
  Log Koa (Koawin est  ): 5.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  4.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-007 
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  3.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0643 E-12 cm3/molecule-sec
      Half-Life =     1.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.85
      Log Koc:  1.578 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.354 (BCF = 2.258)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      217.2  hours   (9.052 days)
    Half-Life from Model Lake :       2472  hours   (103 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.5             25.5         1000       
   Water     39.5            360          1000       
   Soil      58              720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 379 hr

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