ChemSpider 2D Image | Ethyl 2-methyl-3-sulfanylbutanoate | C7H14O2S

Ethyl 2-methyl-3-sulfanylbutanoate

  • Molecular FormulaC7H14O2S
  • Average mass162.250 Da
  • Monoisotopic mass162.071457 Da
  • ChemSpider ID19436187

More details:

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

2-Méthyl-3-sulfanylbutanoate d'éthyle [French] [ACD/IUPAC Name]
3-Mercapto-2-methylbutyric acid ethyl ester
888021-82-7 [RN]
Butanoic acid, 3-mercapto-2-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-3-sulfanylbutanoate [ACD/IUPAC Name]
Ethyl 3-mercapto-2-methylbutanoate
Ethyl 3-mercapto-2-methylbutyrate
Ethyl-2-methyl-3-sulfanylbutanoat [German] [ACD/IUPAC Name]
SHY1&Y1&VO2 [WLN]
(±)-Ethyl 3-mercapto-2-methylbutanoate

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

UNII:VH5CF6RF6Q [DBID]
VH5CF6RF6Q [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: 203.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 78.0±10.5 °C
Index of Refraction: 1.455
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.25
ACD/KOC (pH 5.5): 310.26
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.21
ACD/KOC (pH 7.4): 309.74
Polar Surface Area: 65 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 162.4±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.438  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1006
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1230.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.295E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -3.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8445
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9808  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5225
   Biowin6 (MITI Non-Linear Model):   0.6402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4635
 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):  53.3 Pa (0.4 mm Hg)
  Log Koa (Koawin est  ): 5.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-008 
       Octanol/air (Koa) model:  4.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-006 
       Mackay model           :  4.5E-006 
       Octanol/air (Koa) model:  3.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8483 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.01
      Log Koc:  1.756 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.943 (BCF = 8.777)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.94  hours   (1.664 days)
    Half-Life from Model Lake :      542.5  hours   (22.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                1.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.6             4.77         1000       
   Water     30.1            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 404 hr

Click to predict properties on the Chemicalize site


Advertisement