ChemSpider 2D Image | 1,1'-Oxybis(2,4,5-trichlorobenzene) | C12H4Cl6O

1,1'-Oxybis(2,4,5-trichlorobenzene)

  • Molecular FormulaC12H4Cl6O
  • Average mass376.878 Da
  • Monoisotopic mass373.839325 Da
  • ChemSpider ID46590

More details:

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

1,1'-Oxybis(2,4,5-trichlorbenzol) [German] [ACD/IUPAC Name]
1,1'-Oxybis(2,4,5-trichlorobenzene) [ACD/IUPAC Name]
1,1'-Oxybis(2,4,5-trichlorobenzène) [French] [ACD/IUPAC Name]
2,2',4,4',5,5'-Hexachlorodiphenyl ether
71859-30-8 [RN]
Benzene, 1,1'-oxybis[2,4,5-trichloro- [ACD/Index Name]
1,2,4-trichloro-5-(2,4,5-trichlorophenoxy)benzene
1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene
2,2',4,4',5,5'-hexaCDE
31242-93-0 [RN]
More...

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

PCDE 153 [DBID]
PPN138510J [DBID]
NSC40569 [DBID]
UNII:PPN138510J [DBID]
UNII-PPN138510J [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 390.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 137.5±28.0 °C
Index of Refraction: 1.626
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 102125.63
ACD/KOC (pH 5.5): 134003.95
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 102125.63
ACD/KOC (pH 7.4): 134003.95
Polar Surface Area: 9 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 231.7±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) =  7.08
    Log Kow (Exper. database match) =  6.72
       Exper. Ref:  Kurz,J & Ballschmiter,K (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.007756
       log Kow used: 6.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-005  atm-m3/mole
   Group Method:   1.07E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (exp database)
  Log Kaw used:  -3.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3945
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0686  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3891  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1440
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7813
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.00161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2947 E-12 cm3/molecule-sec
      Half-Life =    36.289 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.034E+004
      Log Koc:  4.702 

 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 = 4.474 (BCF = 2.981e+004)
       log Kow used: 6.72 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       12.6  hours
    Half-Life from Model Lake :      300.3  hours   (12.51 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           871          1000       
   Water     0.871           4.32e+003    1000       
   Soil      44.8            8.64e+003    1000       
   Sediment  54.1            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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