ChemSpider 2D Image | S-Butyl hexanethioate | C10H20OS

S-Butyl hexanethioate

  • Molecular FormulaC10H20OS
  • Average mass188.330 Da
  • Monoisotopic mass188.123489 Da
  • ChemSpider ID493062

More details:

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

Hexanethioate de S-butyle [French] [ACD/IUPAC Name]
Hexanethioic acid, S-butyl ester [ACD/Index Name]
S-Butyl hexanethioate [ACD/IUPAC Name]
S-Butyl-hexanthioat [German] [ACD/IUPAC Name]
Hexanoic acid, thio-, S-butyl ester

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

Density: 0.9±0.1 g/cm3
Boiling Point: 248.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 90.8±12.3 °C
Index of Refraction: 1.463
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 878.89
ACD/KOC (pH 5.5): 4455.23
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 878.89
ACD/KOC (pH 7.4): 4455.23
Polar Surface Area: 42 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 204.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.018  (Modified Grain method)
    Subcooled liquid VP: 0.0181 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.42
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8747
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3797  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1142  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4986
   Biowin6 (MITI Non-Linear Model):   0.5335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2234
 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):  2.41 Pa (0.0181 mm Hg)
  Log Koa (Koawin est  ): 5.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  6.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-005 
       Mackay model           :  9.94E-005 
       Octanol/air (Koa) model:  4.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5105 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.9
      Log Koc:  2.512 

 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 = 2.119 (BCF = 131.6)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000453 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.174  hours
    Half-Life from Model Lake :      149.7  hours   (6.237 days)

 Removal In Wastewater Treatment:
    Total removal:              30.04  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    15.76  percent
    Total to Air:               14.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.02            15.5         1000       
   Water     21.5            208          1000       
   Soil      74.5            416          1000       
   Sediment  0.882           1.87e+003    0          
     Persistence Time: 261 hr

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