ChemSpider 2D Image | S-Isobutyl (2S)-2-methylbutanethioate | C9H18OS

S-Isobutyl (2S)-2-methylbutanethioate

  • Molecular FormulaC9H18OS
  • Average mass174.304 Da
  • Monoisotopic mass174.107834 Da
  • ChemSpider ID4954274

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Méthylbutanethioate de S-isobutyle [French] [ACD/IUPAC Name]
42072-46-8 [RN]
Butanethioic acid, 2-methyl-, S-(2-methylpropyl) ester, (2S)- [ACD/Index Name]
Butanethioic acid, 2-methyl-, S-(2-methylpropyl) ester, (S)-
S-Isobutyl (2S)-2-methylbutanethioate [ACD/IUPAC Name]
S-Isobutyl-(2S)-2-methylbutanthioat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 217.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 73.9±12.3 °C
Index of Refraction: 1.459
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 290.70
ACD/KOC (pH 5.5): 2018.09
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.70
ACD/KOC (pH 7.4): 2018.09
Polar Surface Area: 42 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 188.9±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.148  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  153.7
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  460.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -1.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.6303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1927
   Biowin6 (MITI Non-Linear Model):   0.1457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 4.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  1.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  1.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5609 E-12 cm3/molecule-sec
      Half-Life =     0.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.4
      Log Koc:  2.122 

 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 = 1.628 (BCF = 42.45)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000342 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.607  hours
    Half-Life from Model Lake :      150.1  hours   (6.252 days)

 Removal In Wastewater Treatment:
    Total removal:              18.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.31  percent
    Total to Air:               12.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            17.6         1000       
   Water     20.2            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.351           3.24e+003    0          
     Persistence Time: 386 hr

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