ChemSpider 2D Image | 2,3,5,6-Tetrachloro-4-(pentachlorophenoxy)phenol | C12HCl9O2

2,3,5,6-Tetrachloro-4-(pentachlorophenoxy)phenol

  • Molecular FormulaC12HCl9O2
  • Average mass496.212 Da
  • Monoisotopic mass491.717316 Da
  • ChemSpider ID140594

More details:






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

2,3,5,6-Tetrachlor-4-(pentachlorphenoxy)phenol [German] [ACD/IUPAC Name]
2,3,5,6-Tetrachloro-4-(pentachlorophenoxy)phenol [ACD/IUPAC Name]
2,3,5,6-Tétrachloro-4-(pentachlorophénoxy)phénol [French] [ACD/IUPAC Name]
Phenol, 2,3,5,6-tetrachloro-4-(2,3,4,5,6-pentachlorophenoxy)- [ACD/Index Name]
21567-21-5 [RN]
4-06-00-05776 [Beilstein]
42255-14-1 [RN]
4-Hydroxynonachlorodiphenyl ether
4-Hydroxy-nonachlorodiphenyl ether
5344-07-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2313237 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 444.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 222.7±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 220839.92
ACD/KOC (pH 5.5): 150830.02
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 4245.27
ACD/KOC (pH 7.4): 2899.45
Polar Surface Area: 29 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 266.0±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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 8.73E-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):  0.0001495
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-010  atm-m3/mole
   Group Method:   8.10E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.629E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -7.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8828
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2415  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.7606  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4491
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5256
 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):  1.16E-006 Pa (8.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58 
       Octanol/air (Koa) model:  2.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7570 E-12 cm3/molecule-sec
      Half-Life =    14.130 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.085E+005
      Log Koc:  5.611 

 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 = 2.314 (BCF = 206)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.61E+005  hours   (6709 days)
    Half-Life from Model Lake : 1.757E+006  hours   (7.32E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0549          339          1000       
   Water     0.623           4.32e+003    1000       
   Soil      49.8            8.64e+003    1000       
   Sediment  49.6            3.89e+004    0          
     Persistence Time: 1.38e+004 hr




                    

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