ChemSpider 2D Image | 2,2'-Sulfanediylbis(6-bromo-4-chlorophenol) | C12H6Br2Cl2O2S

2,2'-Sulfanediylbis(6-bromo-4-chlorophenol)

  • Molecular FormulaC12H6Br2Cl2O2S
  • Average mass444.954 Da
  • Monoisotopic mass441.783203 Da
  • ChemSpider ID1499393

More details:






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

2,2'-Sulfandiylbis(6-brom-4-chlorphenol) [German] [ACD/IUPAC Name]
2,2'-Sulfanediylbis(6-bromo-4-chlorophenol) [ACD/IUPAC Name]
2,2'-Sulfanediylbis(6-bromo-4-chlorophénol) [French] [ACD/IUPAC Name]
Phenol, 2,2'-thiobis[6-bromo-4-chloro- [ACD/Index Name]
2,2'-thiobis(6-bromo-4-chlorophenol)
2-BROMO-6-[(3-BROMO-5-CHLORO-2-HYDROXYPHENYL)SULFANYL]-4-CHLOROPHENOL
3161-15-7 [RN]
6,6'-thiobis(2-bromo-4-chlorophenol)
Galosfen
Phenol,2,2-thiobis[6-bromo-4-chloro-

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

A 9387 [DBID]
A-9387 [DBID]
ZINC02353122 [DBID]
  • Miscellaneous

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

Density: 2.2±0.1 g/cm3
Boiling Point: 447.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 224.6±28.7 °C
Index of Refraction: 1.792
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 39531.07
ACD/KOC (pH 5.5): 64732.36
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 945.10
ACD/KOC (pH 7.4): 1547.60
Polar Surface Area: 66 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 90.3±5.0 dyne/cm
Molar Volume: 206.5±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.72E-009 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):  0.0209
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -11.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1818
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6434  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6475  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1044
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1887
 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):  4.96E-007 Pa (3.72E-009 mm Hg)
  Log Koa (Koawin est  ): 18.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05 
       Octanol/air (Koa) model:  5.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9446 E-12 cm3/molecule-sec
      Half-Life =     1.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (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 = 3.827 (BCF = 6719)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.172E+010  hours   (1.738E+009 days)
    Half-Life from Model Lake : 4.552E+011  hours   (1.897E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       9.09e-006       32.3         1000       
   Water     0.859           4.32e+003    1000       
   Soil      56.2            8.64e+003    1000       
   Sediment  42.9            3.89e+004    0          
     Persistence Time: 1.4e+004 hr




                    

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