ChemSpider 2D Image | thiophenolate | C6H5S

thiophenolate

  • Molecular FormulaC6H5S
  • Average mass109.169 Da
  • Monoisotopic mass109.011742 Da
  • ChemSpider ID452501

  • Charge - Charge

More details:

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

Benzenethiolate [ACD/IUPAC Name]
Benzènethiolate [French] [ACD/IUPAC Name]
Benzenethiolato, ion(1-) [ACD/Index Name]
Benzolthiolat [German] [ACD/IUPAC Name]
thiophenolate
108-98-5 [RN]
thiophenoxide
thiophenoxide anion

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

ZINC01867127 [DBID]

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

Density:
Boiling Point: 169.1±0.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±0.0 kJ/mol
Flash Point: 50.6±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.08
ACD/KOC (pH 5.5): 398.85
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 60.57
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) =  2.69
    Log Kow (Exper. database match) =  2.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14.9 deg C
    BP  (exp database):  169.1 deg C
    VP  (exp database):  1.93E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  765.5
       log Kow used: 2.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  835 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.88 mg/L
    Wat Sol (Exper. database match) =  835.00
       Exper. Ref:  WAKITA,K ET AL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-004  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
   Exper Database: 3.35E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (exp database)
  Log Kaw used:  -1.863  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8232
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9777  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4255
   Biowin6 (MITI Non-Linear Model):   0.4864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  257 Pa (1.93 mm Hg)
  Log Koa (Koawin est  ): 4.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  5.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-007 
       Mackay model           :  9.33E-007 
       Octanol/air (Koa) model:  4.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3188 E-12 cm3/molecule-sec
      Half-Life =     0.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.240 (BCF = 17.39)
       log Kow used: 2.52 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000335 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.905  hours
    Half-Life from Model Lake :      119.7  hours   (4.988 days)

 Removal In Wastewater Treatment:
    Total removal:              16.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:               13.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.09            22.9         1000       
   Water     24.6            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 328 hr

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