ChemSpider 2D Image | Ethyl thiobutyrate | C6H12OS

Ethyl thiobutyrate

  • Molecular FormulaC6H12OS
  • Average mass132.224 Da
  • Monoisotopic mass132.060883 Da
  • ChemSpider ID8758199

More details:

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

20807-99-2 [RN]
924-74-3 [RN]
Butanethioate de O-éthyle [French] [ACD/IUPAC Name]
Butanethioic acid, O-ethyl ester [ACD/Index Name]
Ethyl thiobutyrate
O-Ethyl butanethioate [ACD/IUPAC Name]
O-Ethyl-butanthioat [German] [ACD/IUPAC Name]
[20807-99-2] [RN]
13327-56-5 [RN]
Ethyl 3-methylthiopropanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 146.8±23.0 °C at 760 mmHg
    Vapour Pressure: 5.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 36.8±3.0 kJ/mol
    Flash Point: 42.6±22.6 °C
    Index of Refraction: 1.472
    Molar Refractivity: 38.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.77
    ACD/KOC (pH 5.5): 346.21
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.77
    ACD/KOC (pH 7.4): 346.21
    Polar Surface Area: 41 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 138.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  808.7
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -1.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.553
      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)    :   0.4679
   Biowin6 (MITI Non-Linear Model):   0.5090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  159 Pa (1.19 mm Hg)
  Log Koa (Koawin est  ): 3.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-008 
       Octanol/air (Koa) model:  8.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-007 
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  7.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5104 E-12 cm3/molecule-sec
      Half-Life =     0.929 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.922
      Log Koc:  0.284 

 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 = 1.146 (BCF = 13.98)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.00172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.565  hours
    Half-Life from Model Lake :      113.5  hours   (4.729 days)

 Removal In Wastewater Treatment:
    Total removal:              42.48  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:               40.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.78            22.3         1000       
   Water     37.7            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.225           3.24e+003    0          
     Persistence Time: 178 hr

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