ChemSpider 2D Image | 2,3,6-Trichloro-4-(2,3,4,6-tetrachlorophenoxy)phenol | C12H3Cl7O2

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

  • Molecular FormulaC12H3Cl7O2
  • Average mass427.322 Da
  • Monoisotopic mass423.795288 Da
  • ChemSpider ID84413

More details:

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

2,3,6-Trichlor-4-(2,3,4,6-tetrachlorphenoxy)phenol [German] [ACD/IUPAC Name]
2,3,6-Trichloro-4-(2,3,4,6-tetrachlorophenoxy)phenol [ACD/IUPAC Name]
2,3,6-Trichloro-4-(2,3,4,6-tétrachlorophénoxy)phénol [French] [ACD/IUPAC Name]
Phenol, 2,3,6-trichloro-4-(2,3,4,6-tetrachlorophenoxy)- [ACD/Index Name]
94888-13-8 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 415.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 204.9±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 89238.45
ACD/KOC (pH 5.5): 99677.17
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 2323.82
ACD/KOC (pH 7.4): 2595.65
Polar Surface Area: 29 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 242.1±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 9E-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):  0.005152
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   1.12E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4851
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1906  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2401
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9119
 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):  1.2E-005 Pa (9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  69.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3952 E-12 cm3/molecule-sec
      Half-Life =    27.065 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): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.434E+005
      Log Koc:  5.157 

 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 = 4.080 (BCF = 1.202e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.081E+005  hours   (4503 days)
    Half-Life from Model Lake : 1.179E+006  hours   (4.913E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0431          650          1000       
   Water     0.655           4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  48.2            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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