ChemSpider 2D Image | 2,6-Dichloro-4-(2,3,4,6-tetrachlorophenoxy)phenol | C12H4Cl6O2

2,6-Dichloro-4-(2,3,4,6-tetrachlorophenoxy)phenol

  • Molecular FormulaC12H4Cl6O2
  • Average mass392.877 Da
  • Monoisotopic mass389.834259 Da
  • ChemSpider ID84397

More details:

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

2,6-Dichlor-4-(2,3,4,6-tetrachlorphenoxy)phenol [German] [ACD/IUPAC Name]
2,6-Dichloro-4-(2,3,4,6-tetrachlorophenoxy)phenol [ACD/IUPAC Name]
2,6-Dichloro-4-(2,3,4,6-tétrachlorophénoxy)phénol [French] [ACD/IUPAC Name]
90986-11-1 [RN]
Phenol, 2,6-dichloro-4-(2,3,4,6-tetrachlorophenoxy)- [ACD/Index Name]
97000-20-9 [RN]
Ethanone, 1-(2-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-7-benzofuranyl)-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 408.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 200.9±28.7 °C
Index of Refraction: 1.650
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 52261.36
ACD/KOC (pH 5.5): 80480.32
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 5881.72
ACD/KOC (pH 7.4): 9057.60
Polar Surface Area: 29 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 230.2±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.85E-007 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):  0.02997
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   1.31E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2863
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4057  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1355
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6051
 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):  3.8E-005 Pa (2.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7876 E-12 cm3/molecule-sec
      Half-Life =    13.580 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.497E+004
      Log Koc:  4.929 

 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 = 3.979 (BCF = 9535)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.859E+004  hours   (3691 days)
    Half-Life from Model Lake : 9.666E+005  hours   (4.027E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.0323          326          1000       
   Water     0.79            4.32e+003    1000       
   Soil      53.3            8.64e+003    1000       
   Sediment  45.8            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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