ChemSpider 2D Image | butanethiolate | C4H9S

butanethiolate

  • Molecular FormulaC4H9S
  • Average mass89.180 Da
  • Monoisotopic mass89.043045 Da
  • ChemSpider ID167976
  • Charge - Charge


More details:






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

1-Butanethiol, ion(1-) [ACD/Index Name]
1-Butanethiolate [ACD/IUPAC Name]
1-Butanethiolate [French] [ACD/IUPAC Name]
1-Butanthiolat [German] [ACD/IUPAC Name]
butanethiolate
20733-16-8 [RN]
n-Butyl mercaptide

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

Density:
Boiling Point: 98.2±3.0 °C at 760 mmHg
Vapour Pressure: 46.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.2±0.0 kJ/mol
Flash Point: 12.8±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.06
ACD/KOC (pH 5.5): 318.67
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.04
ACD/KOC (pH 7.4): 318.44
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.25
    Log Kow (Exper. database match) =  2.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -115.7 deg C
    BP  (exp database):  98.5 deg C
    VP  (exp database):  4.55E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1404
       log Kow used: 2.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  597 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  767.06 mg/L
    Wat Sol (Exper. database match) =  597.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-003  atm-m3/mole
   Group Method:   5.87E-003  atm-m3/mole
   Exper Database: 9.08E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (exp database)
  Log Kaw used:  -0.430  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8130
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2982  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9867  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5925
   Biowin6 (MITI Non-Linear Model):   0.7738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.07E+003 Pa (45.5 mm Hg)
  Log Koa (Koawin est  ): 2.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-010 
       Octanol/air (Koa) model:  1.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-008 
       Mackay model           :  3.96E-008 
       Octanol/air (Koa) model:  1.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1899 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.87E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.056 (BCF = 11.37)
       log Kow used: 2.28 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00908 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1.03  hours
    Half-Life from Model Lake :      90.87  hours   (3.786 days)

 Removal In Wastewater Treatment:
    Total removal:              78.22  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.10  percent
    Total to Air:               77.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.98            5.03         1000       
   Water     67.8            208          1000       
   Soil      25              416          1000       
   Sediment  0.297           1.87e+003    0          
     Persistence Time: 73.2 hr




                    

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