ChemSpider 2D Image | benzenedithiol | C6H6S2

benzenedithiol

  • Molecular FormulaC6H6S2
  • Average mass142.242 Da
  • Monoisotopic mass141.991089 Da
  • ChemSpider ID13840080

More details:






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

1,2-Benzenedithiol [ACD/Index Name] [ACD/IUPAC Name]
1,2-Benzènedithiol [French] [ACD/IUPAC Name]
1,2-Benzoldithiol [German] [ACD/IUPAC Name]
Benzene-1,2-dithiol
benzenedithiol
"1,2-BENZENEDITHIOL"
"BENZENE-1,2-DITHIOL"
1,2-Benzenedithiol (9CI)
1,2-DIMERCAPTOBENZENE
1,2-Dithiobenzene
More...

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

270865_ALDRICH [DBID]
38494_FLUKA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 239.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 103.9±0.0 °C
Index of Refraction: 1.666
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 46.15
ACD/KOC (pH 5.5): 491.82
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 21.67
Polar Surface Area: 78 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 114.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0446  (Modified Grain method)
    MP  (exp database):  28.5 deg C
    BP  (exp database):  238.5 deg C
    Subcooled liquid VP: 0.0479 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):  106.8
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-005  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.815E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -2.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3219
   Biowin6 (MITI Non-Linear Model):   0.2498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  6.39 Pa (0.0479 mm Hg)
  Log Koa (Koawin est  ): 6.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-007 
       Octanol/air (Koa) model:  2.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-005 
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  2.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1066 E-12 cm3/molecule-sec
      Half-Life =     1.752 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 1.901 (BCF = 79.63)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         34  hours   (1.417 days)
    Half-Life from Model Lake :      470.9  hours   (19.62 days)

 Removal In Wastewater Treatment:
    Total removal:              11.57  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.35  percent
    Total to Air:                1.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.81            42           1000       
   Water     23.4            360          1000       
   Soil      73              720          1000       
   Sediment  0.814           3.24e+003    0          
     Persistence Time: 469 hr




                    

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