ChemSpider 2D Image | Isopropyl 3-sulfanylpropanoate | C6H12O2S

Isopropyl 3-sulfanylpropanoate

  • Molecular FormulaC6H12O2S
  • Average mass148.223 Da
  • Monoisotopic mass148.055801 Da
  • ChemSpider ID10764725

More details:

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

1-Methylethyl 3-mercaptopropanoate
3-Sulfanylpropanoate d'isopropyle [French] [ACD/IUPAC Name]
7383-64-4 [RN]
Isopropyl 3-sulfanylpropanoate [ACD/IUPAC Name]
Isopropyl-3-sulfanylpropanoat [German] [ACD/IUPAC Name]
Propan-2-yl 3-sulfanylpropanoate
Propanoic acid, 3-mercapto-, 1-methylethyl ester [ACD/Index Name]
[7383-64-4] [RN]
3-Mercaptopropanoic acid isopropyl ester
3-Mercaptopropionic Acid Isopropyl Ester
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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: 189.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.6±3.0 kJ/mol
    Flash Point: 69.7±10.5 °C
    Index of Refraction: 1.455
    Molar Refractivity: 39.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.84
    ACD/KOC (pH 5.5): 228.30
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.78
    ACD/KOC (pH 7.4): 227.28
    Polar Surface Area: 65 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 145.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.652  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2642
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2309.9 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 :   1.46E-005  atm-m3/mole
   Group Method:   3.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -3.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.944
      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)    :   0.6639
   Biowin6 (MITI Non-Linear Model):   0.8162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7349
 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):  79.1 Pa (0.593 mm Hg)
  Log Koa (Koawin est  ): 4.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-008 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2555 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.78
      Log Koc:  1.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.667E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.636  days   
  Kb Half-Life at pH 7:       2.865  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.622 (BCF = 4.186)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      198.1  hours   (8.256 days)
    Half-Life from Model Lake :       2264  hours   (94.32 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.686           5.67         1000       
   Water     35.5            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.097           3.24e+003    0          
     Persistence Time: 391 hr

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