ChemSpider 2D Image | S-Ethyl 3-methylbutanethioate  | C7H14OS

S-Ethyl 3-methylbutanethioate

  • Molecular FormulaC7H14OS
  • Average mass146.251 Da
  • Monoisotopic mass146.076538 Da
  • ChemSpider ID475315

More details:






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

3-Méthylbutanethioate de S-éthyle [French] [ACD/IUPAC Name]
Butanethioic acid, 3-methyl-, S-ethyl ester [ACD/Index Name]
S-Ethyl 3-methylbutanethioate [ACD/IUPAC Name]
S-Ethyl-3-methylbutanthioat [German] [ACD/IUPAC Name]
2432-57-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 180.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 56.1±12.3 °C
Index of Refraction: 1.458
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.07
ACD/KOC (pH 5.5): 713.93
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.07
ACD/KOC (pH 7.4): 713.93
Polar Surface Area: 42 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 155.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.591  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1232
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2734.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.231E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3264
   Biowin6 (MITI Non-Linear Model):   0.2934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 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):  71.7 Pa (0.538 mm Hg)
  Log Koa (Koawin est  ): 4.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-008 
       Octanol/air (Koa) model:  3.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-006 
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  3.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7589 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.41
      Log Koc:  1.638 

 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 = 0.928 (BCF = 8.475)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.884  hours
    Half-Life from Model Lake :      154.7  hours   (6.445 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                8.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.75            18.7         1000       
   Water     30              360          1000       
   Soil      66.1            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 305 hr




                    

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