ChemSpider 2D Image | 3',4,5',6-Tetrachloro-3-(2,4-dichlorophenoxy)-2,2'-biphenyldiol | C18H8Cl6O3

3',4,5',6-Tetrachloro-3-(2,4-dichlorophenoxy)-2,2'-biphenyldiol

  • Molecular FormulaC18H8Cl6O3
  • Average mass484.972 Da
  • Monoisotopic mass481.860474 Da
  • ChemSpider ID417300

More details:

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

[1,1'-Biphenyl]-2,2'-diol, 3',4,5',6-tetrachloro-3-(2,4-dichlorophenoxy)- [ACD/Index Name]
3',4,5',6-Tetrachlor-3-(2,4-dichlorphenoxy)-2,2'-biphenyldiol [German] [ACD/IUPAC Name]
3',4,5',6-Tetrachloro-3-(2,4-dichlorophenoxy)-2,2'-biphenyldiol [ACD/IUPAC Name]
3',4,5',6-Tétrachloro-3-(2,4-dichlorophénoxy)-2,2'-biphényldiol [French] [ACD/IUPAC Name]
151487-20-6 [RN]
3-(2,4-Dichlorophenoxy)-3',4,5'-,6-tetrachloro-2,2'-biphenyldiol
3',4,5',6-Tetrachloro-3-(2,4-dichlorophenoxy)-[1,1'-biphenyl]-2,2'-diol
3',4,5',6-tetrachloro-3-(2,4-dichlorophenoxy)biphenyl-2,2'-diol
3,5-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)-6-(2,4-dichlorophenoxy)phenol
Ambigol A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS085791 [DBID]
AIDS-085791 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 488.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 249.0±28.7 °C
Index of Refraction: 1.675
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 229751.83
ACD/KOC (pH 5.5): 200142.42
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 1644.57
ACD/KOC (pH 7.4): 1432.62
Polar Surface Area: 50 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 293.9±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) =  7.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-014  (Modified Grain method)
    Subcooled liquid VP: 7.98E-012 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):  0.0006328
       log Kow used: 7.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   1.28E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.610E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.88  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2143
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3125  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3207
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8107
 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):  1.06E-009 Pa (7.98E-012 mm Hg)
  Log Koa (Koawin est  ): 20.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E+003 
       Octanol/air (Koa) model:  2.81E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0251 E-12 cm3/molecule-sec
      Half-Life =     1.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.307E+006
      Log Koc:  6.725 

 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 = 3.204 (BCF = 1600)
       log Kow used: 7.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.007E+010  hours   (4.197E+008 days)
    Half-Life from Model Lake : 1.099E+011  hours   (4.579E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0144          42.6         1000       
   Water     0.616           4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  48.3            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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