ChemSpider 2D Image | 2,3',4',6-TETRACHLORODIPHENYL ETHER | C12H6Cl4O

2,3',4',6-TETRACHLORODIPHENYL ETHER

  • Molecular FormulaC12H6Cl4O
  • Average mass307.987 Da
  • Monoisotopic mass305.917267 Da
  • ChemSpider ID77911

More details:

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

1,3-Dichlor-2-(3,4-dichlorphenoxy)benzol [German] [ACD/IUPAC Name]
1,3-Dichloro-2-(3,4-dichlorophenoxy)benzene [ACD/IUPAC Name]
1,3-Dichloro-2-(3,4-dichlorophénoxy)benzène [French] [ACD/IUPAC Name]
130892-66-9 [RN]
2,3',4',6-TETRACHLORODIPHENYL ETHER
Benzene, 1,3-dichloro-2-(3,4-dichlorophenoxy)- [ACD/Index Name]
1,2,4-Trichloro-5-(4-chlorophenoxy)benzene [ACD/IUPAC Name]
1,2-dichloro-4-(2,6-dichlorophenoxy)benzene
2',3,4,6'-Tetrachlorodiphenyl ether
2,4,4',5-Tetrachlorodiphenyl ether
More...

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

5265K9FUYI [DBID]
BRN 2217839 [DBID]
PCDE 37 [DBID]
UNII:5265K9FUYI [DBID]
UNII-5265K9FUYI [DBID]
ZINC00262396 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 341.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 122.6±28.0 °C
Index of Refraction: 1.612
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28928.45
ACD/KOC (pH 5.5): 54325.17
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28928.45
ACD/KOC (pH 7.4): 54325.17
Polar Surface Area: 9 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 207.8±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) =  5.79
    Log Kow (Exper. database match) =  5.70
       Exper. Ref:  Kurz,J & Ballschmiter,K (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-006  (Modified Grain method)
    Subcooled liquid VP: 8.77E-005 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):  0.1495
       log Kow used: 5.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-005  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (exp database)
  Log Kaw used:  -2.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0031
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8191  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0651
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1676
 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):  0.0117 Pa (8.77E-005 mm Hg)
  Log Koa (Koawin est  ): 8.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  8.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00918 
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.00673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2064 E-12 cm3/molecule-sec
      Half-Life =     8.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.88E+004
      Log Koc:  4.274 

 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 = 3.689 (BCF = 4887)
       log Kow used: 5.70 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.781  hours
    Half-Life from Model Lake :      242.9  hours   (10.12 days)

 Removal In Wastewater Treatment:
    Total removal:              90.40  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.36  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.436           213          1000       
   Water     1.87            4.32e+003    1000       
   Soil      60.5            8.64e+003    1000       
   Sediment  37.2            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

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