ChemSpider 2D Image | Isopropyl thioisovalerate | C8H16OS

Isopropyl thioisovalerate

  • Molecular FormulaC8H16OS
  • Average mass160.277 Da
  • Monoisotopic mass160.092178 Da
  • ChemSpider ID106022

More details:

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

251-936-3 [EINECS]
34322-06-0 [RN]
3-Méthylbutanethioate de S-isopropyle [French] [ACD/IUPAC Name]
Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester [ACD/Index Name]
Isopropyl thioisovalerate
S-1-Methylethyl 3-methylbutanethioate
S-Isopropyl 3-methylbutanethioate [ACD/IUPAC Name]
S-Isopropyl-3-methylbutanthioat [German] [ACD/IUPAC Name]
1-(ISOPROPYLSULFANYL)-3-METHYLBUTAN-1-ONE
2-PROPYL-3-METHYL BUTANETHIOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 196.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 63.2±12.3 °C
Index of Refraction: 1.458
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.98
ACD/KOC (pH 5.5): 1134.29
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.98
ACD/KOC (pH 7.4): 1134.29
Polar Surface Area: 42 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 172.4±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.397  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  469.5
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1458.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -1.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.6754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1850
   Biowin6 (MITI Non-Linear Model):   0.1426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2121
 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):  48.4 Pa (0.363 mm Hg)
  Log Koa (Koawin est  ): 4.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-008 
       Octanol/air (Koa) model:  7.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-006 
       Mackay model           :  4.96E-006 
       Octanol/air (Koa) model:  6.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0507 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.1
      Log Koc:  1.827 

 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 = 1.250 (BCF = 17.77)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000257 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.176  hours
    Half-Life from Model Lake :      151.7  hours   (6.321 days)

 Removal In Wastewater Treatment:
    Total removal:              13.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:               10.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            14.2         1000       
   Water     24.4            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 343 hr

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