ChemSpider 2D Image | 3,4,4',5',6,6'-hexachloro-2,2'-methylenediphenol | C13H6Cl6O2

3,4,4',5',6,6'-hexachloro-2,2'-methylenediphenol

  • Molecular FormulaC13H6Cl6O2
  • Average mass406.904 Da
  • Monoisotopic mass403.849884 Da
  • ChemSpider ID67314

More details:

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

1940-20-1 [RN]
2,3,4-Trichlor-6-(2,3,5-trichlor-6-hydroxybenzyl)phenol [German] [ACD/IUPAC Name]
2,3,4-Trichloro-6-(2,3,5-trichloro-6-hydroxybenzyl)phenol [ACD/IUPAC Name]
2,3,4-Trichloro-6-(2,3,5-trichloro-6-hydroxybenzyl)phénol [French] [ACD/IUPAC Name]
2,3,4-Trichloro-6-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
3,4,4',5',6,6'-hexachloro-2,2'-methylenediphenol
Phenol, 2,3,4-trichloro-6-((2,3,5-trichloro-6-hydroxyphenyl)methyl)-
Phenol, 2,3,4-trichloro-6-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]- [ACD/Index Name]
6-(2-Hydroxy-3,5,6-trichlorobenzyl)-2,3,4-trichlorophenol
Phenol, 3,4,4',5',6,6'-hexachloro-2,2'-methylenedi-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 474.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 240.9±27.3 °C
Index of Refraction: 1.670
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 7.23
ACD/BCF (pH 5.5): 180160.50
ACD/KOC (pH 5.5): 195585.66
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 8896.68
ACD/KOC (pH 7.4): 9658.41
Polar Surface Area: 40 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 237.4±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  0.01293
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-013  atm-m3/mole
   Group Method:   5.48E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.265E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -10.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2544
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2795  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3722
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7288
 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):  8.63E-007 Pa (6.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  5.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1779 E-12 cm3/molecule-sec
      Half-Life =     4.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.305E+005
      Log Koc:  5.800 

 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 = 4.230 (BCF = 1.698e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.155E+009  hours   (8.98E+007 days)
    Half-Life from Model Lake : 2.351E+010  hours   (9.796E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       9.14e-005       118          1000       
   Water     0.673           4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45.6            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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