ChemSpider 2D Image | Chlorbisan | C14H12Cl2O2S

Chlorbisan

  • Molecular FormulaC14H12Cl2O2S
  • Average mass315.215 Da
  • Monoisotopic mass313.993500 Da
  • ChemSpider ID19275

More details:






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

2,2'-Sulfandiylbis(5-chlor-3-methylphenol) [German] [ACD/IUPAC Name]
2,2'-Sulfanediylbis(5-chloro-3-methylphenol) [ACD/IUPAC Name]
2,2'-Sulfanediylbis(5-chloro-3-méthylphénol) [French] [ACD/IUPAC Name]
Chlorbisan
Phenol, 2,2'-thiobis[5-chloro-3-methyl- [ACD/Index Name]
Q9R857FD35
2,2'-Dihydroxy-3,3'-dimethyl-5,5'-dichlorodiphenyl sulfide
2,2'-Thiobis(4-chloro-6-methylphenol)
3-06-00-04494 [Beilstein]
3-06-00-04494 (Beilstein Handbook Reference) [Beilstein]
More...

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

BRN 3382921 [DBID]
Caswell No. 850 [DBID]
EPA Pesticide Chemical Code 064208 [DBID]
HSDB 6438 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 401.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 196.6±28.7 °C
Index of Refraction: 1.692
Molar Refractivity: 81.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5624.37
ACD/KOC (pH 5.5): 16771.71
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 2878.83
ACD/KOC (pH 7.4): 8584.60
Polar Surface Area: 66 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 212.5±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  0.5016
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.013E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -11.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5736
   Biowin2 (Non-Linear Model)     :   0.0740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0524  (months      )
   Biowin4 (Primary Survey Model) :   3.0046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0310
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9323
 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):  6.27E-006 Pa (4.7E-008 mm Hg)
  Log Koa (Koawin est  ): 16.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7299 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (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 = 3.300 (BCF = 1993)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.579E+009  hours   (1.908E+008 days)
    Half-Life from Model Lake : 4.996E+010  hours   (2.081E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       1.59e-005       3.39         1000       
   Water     3.25            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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