ChemSpider 2D Image | S-Butyl 3-methylbutanethioate | C9H18OS

S-Butyl 3-methylbutanethioate

  • Molecular FormulaC9H18OS
  • Average mass174.304 Da
  • Monoisotopic mass174.107834 Da
  • ChemSpider ID17334238

More details:






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

3-Méthylbutanethioate de S-butyle [French] [ACD/IUPAC Name]
94202-14-9 [RN]
Butanethioic acid, 3-methyl-, S-butyl ester [ACD/Index Name]
S-Butyl 3-methylbutanethioate [ACD/IUPAC Name]
S-Butyl-3-methylbutanthioat [German] [ACD/IUPAC Name]
1-(BUTYLSULFANYL)-3-METHYLBUTAN-1-ONE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 223.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 77.6±12.3 °C
Index of Refraction: 1.461
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.22
ACD/KOC (pH 5.5): 2357.53
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.22
ACD/KOC (pH 7.4): 2357.53
Polar Surface Area: 42 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 188.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0826  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  133
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.86 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]:  1.424E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -1.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.9151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3418
   Biowin6 (MITI Non-Linear Model):   0.3037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2177
 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):  10.4 Pa (0.0778 mm Hg)
  Log Koa (Koawin est  ): 4.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-007 
       Octanol/air (Koa) model:  2.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2015 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.7
      Log Koc:  2.169 

 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 = 1.684 (BCF = 48.36)
       log Kow used: 3.10 (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:              18.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.03  percent
    Total to Air:               12.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.17            14.9         1000       
   Water     19.8            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.4             3.24e+003    0          
     Persistence Time: 392 hr




                    

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