ChemSpider 2D Image | 1,2,4,6,8,9-Hexachlorooxanthrene | C12H2Cl6O2

1,2,4,6,8,9-Hexachlorooxanthrene

  • Molecular FormulaC12H2Cl6O2
  • Average mass390.861 Da
  • Monoisotopic mass387.818604 Da
  • ChemSpider ID39072

More details:

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

1,2,4,6,8,9-Hexachlorodibenzo(b,e)(1,4)dioxin
1,2,4,6,8,9-Hexachlorodibenzo-p-dioxin
1,2,4,6,8,9-Hexachlorooxanthrene [ACD/IUPAC Name]
1,2,4,6,8,9-Hexachlorooxanthrène [French] [ACD/IUPAC Name]
1,2,4,6,8,9-Hexachloroxanthren [German] [ACD/IUPAC Name]
58802-09-8 [RN]
Dibenzo(b,e)(1,4)dioxin, 1,2,4,6,8,9-hexachloro-
Dibenzo[b,e][1,4]dioxin, 1,2,4,6,8,9-hexachloro- [ACD/Index Name]
Dibenzo-p-dioxin, 1,2,4,6,8,9-hexachloro
1,2,3,6,8,9-Hexachlorodibenzo(b,e)(1,4)dioxin
More...

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

54VU8W4KXN [DBID]
UNII:54VU8W4KXN [DBID]
UNII-54VU8W4KXN [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2114

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

Density: 1.8±0.1 g/cm3
Boiling Point: 469.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 178.6±28.8 °C
Index of Refraction: 1.666
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 233798.97
ACD/KOC (pH 5.5): 242433.44
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 233798.97
ACD/KOC (pH 7.4): 242433.44
Polar Surface Area: 18 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 219.9±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 5.85E-006 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):  0.01125
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061722 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.777E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -2.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0561
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0798  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6402  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0240
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2276
 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):  0.00078 Pa (5.85E-006 mm Hg)
  Log Koa (Koawin est  ): 9.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  0.000405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0243 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.750 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.439117 E-17 cm3/molecule-sec
      Half-Life =     2.610 Days (at 7E11 mol/cm3)
      Half-Life =     62.635 Hrs
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7070
      Log Koc:  3.849 

 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 = 4.251 (BCF = 1.783e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.03  hours   (1.293 days)
    Half-Life from Model Lake :      504.3  hours   (21.01 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0358          8.25         1000       
   Water     1.07            4.32e+003    1000       
   Soil      44.2            8.64e+003    1000       
   Sediment  54.7            3.89e+004    0          
     Persistence Time: 9.79e+003 hr

Click to predict properties on the Chemicalize site


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