ChemSpider 2D Image | Bithionol | C12H6Cl4O2S

Bithionol

  • Molecular FormulaC12H6Cl4O2S
  • Average mass356.052 Da
  • Monoisotopic mass353.884247 Da
  • ChemSpider ID2313

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

2,2'-Sulfandiylbis(4,6-dichlorphenol) [German] [ACD/IUPAC Name]
2,2'-Sulfanediylbis(4,6-dichlorophenol) [ACD/IUPAC Name]
2,2'-Sulfanediylbis(4,6-dichlorophénol) [French] [ACD/IUPAC Name]
2,2'-Sulfanediylbis(4,6-dichlorphenol)
2,2'-Thiobis- (4,6-dichlorophenol)
2,2'-Thiobis[4,6-dichlorophenol]
2-Hydroxy-3,5-dichlorophenyl sulfide
2-Hydroxy-3,5-dichlorophenyl sulphide
97-18-7 [RN]
Bis(2-hydroxy-3,5-dichlorophenyl)sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46083_RIEDEL [DBID]
AI3-50518 [DBID]
AIDS007945 [DBID]
AIDS-007945 [DBID]
BRN 2003535 [DBID]
C07967 [DBID]
Caswell No. 852 [DBID]
CCRIS 2043 [DBID]
CHEBI:3131 [DBID]
CP 3438 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 444.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 222.8±28.7 °C
Index of Refraction: 1.741
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 19853.14
ACD/KOC (pH 5.5): 39574.50
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 489.10
ACD/KOC (pH 7.4): 974.95
Polar Surface Area: 66 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 202.7±5.0 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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-010  (Modified Grain method)
    MP  (exp database):  188 deg C
    VP  (exp database):  1.10E-09 mm Hg at 37 deg C
    Subcooled liquid VP: 1.84E-008 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):  0.195
       log Kow used: 5.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3494 mg/L
    Wat Sol (Exper. database match) =  4.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0800
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6987  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7521  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1611
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9933
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 17.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  4.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8451 E-12 cm3/molecule-sec
      Half-Life =     1.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.213E+005
      Log Koc:  5.345 

 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 = 3.449 (BCF = 2813)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+010  hours   (4.513E+008 days)
    Half-Life from Model Lake : 1.182E+011  hours   (4.923E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.68e-006       29           1000       
   Water     1.31            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  36.5            3.89e+004    0          
     Persistence Time: 1.27e+004 hr




                    

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