ChemSpider 2D Image | S-Pentyl butanethioate  | C9H18OS

S-Pentyl butanethioate

  • Molecular FormulaC9H18OS
  • Average mass174.304 Da
  • Monoisotopic mass174.107834 Da
  • ChemSpider ID479528

More details:






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

Butanethioate de S-pentyle [French] [ACD/IUPAC Name]
Butanethioic acid, S-pentyl ester [ACD/Index Name]
S-Pentyl butanethioate [ACD/IUPAC Name]
S-Pentyl-butanthioat [German] [ACD/IUPAC Name]
2432-53-3 [RN]
Butyric acid, thio-, S-pentyl ester

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

Density: 0.9±0.1 g/cm3
Boiling Point: 228.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 81.4±12.3 °C
Index of Refraction: 1.462
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 500.87
ACD/KOC (pH 5.5): 2978.96
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 500.87
ACD/KOC (pH 7.4): 2978.96
Polar Surface Area: 42 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 188.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0464  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  115.1
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.01 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]:  9.245E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -1.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.024
      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)    :   0.4909
   Biowin6 (MITI Non-Linear Model):   0.5274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5152
 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):  5.92 Pa (0.0444 mm Hg)
  Log Koa (Koawin est  ): 5.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  2.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  2.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5239 E-12 cm3/molecule-sec
      Half-Life =     0.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.2
      Log Koc:  2.246 

 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 = 1.741 (BCF = 55.09)
       log Kow used: 3.17 (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:              19.63  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.77  percent
    Total to Air:               12.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            17.7         1000       
   Water     19.5            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.449           3.24e+003    0          
     Persistence Time: 399 hr




                    

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