ChemSpider 2D Image | ethyl (tert-butylthio)acetate | C8H16O2S

ethyl (tert-butylthio)acetate

  • Molecular FormulaC8H16O2S
  • Average mass176.276 Da
  • Monoisotopic mass176.087097 Da
  • ChemSpider ID4143166

More details:

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

[(2-Méthyl-2-propanyl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
60178-20-3 [RN]
Acetic acid, 2-[(1,1-dimethylethyl)thio]-, ethyl ester [ACD/Index Name]
ethyl (tert-butylthio)acetate
Ethyl [(2-methyl-2-propanyl)sulfanyl]acetate [ACD/IUPAC Name]
Ethyl 2-[(1,1-dimethylethyl)thio]acetate
Ethyl-[(2-methyl-2-propanyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
Ethyl (tert-butylsulfanyl)acetate
ethyl 2-(tert-butylsulfanyl)acetate
ethyl thio-tert-butyl acetate
More...

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

ZINC04205091 [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: 212.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 80.6±10.6 °C
Index of Refraction: 1.461
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.93
ACD/KOC (pH 5.5): 836.48
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.93
ACD/KOC (pH 7.4): 836.48
Polar Surface Area: 52 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 178.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  607.6
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.162E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -3.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6539
   Biowin2 (Non-Linear Model)     :   0.9459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6995
   Biowin6 (MITI Non-Linear Model):   0.7718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4074
 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):  29.5 Pa (0.221 mm Hg)
  Log Koa (Koawin est  ): 5.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  2.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-006 
       Mackay model           :  8.14E-006 
       Octanol/air (Koa) model:  1.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1219 E-12 cm3/molecule-sec
      Half-Life =     1.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.92
      Log Koc:  1.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.081 (BCF = 12.05)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      135.1  hours   (5.631 days)
    Half-Life from Model Lake :       1586  hours   (66.07 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.55  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            41.9         1000       
   Water     25.4            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 885 hr

Click to predict properties on the Chemicalize site


Advertisement