ChemSpider 2D Image | 1,2,3,4,6,7-Hexachlorooxanthrene | C12H2Cl6O2

1,2,3,4,6,7-Hexachlorooxanthrene

  • Molecular FormulaC12H2Cl6O2
  • Average mass390.861 Da
  • Monoisotopic mass387.818604 Da
  • ChemSpider ID38918

More details:






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

1,2,3,4,6,7-Hexachlorodibenzo(b,e)(1,4)dioxin
1,2,3,4,6,7-HEXACHLORODIBENZO-P-DIOXIN
1,2,3,4,6,7-Hexachlorooxanthrene [ACD/IUPAC Name]
1,2,3,4,6,7-Hexachlorooxanthrène [French] [ACD/IUPAC Name]
1,2,3,4,6,7-Hexachloroxanthren [German] [ACD/IUPAC Name]
58200-66-1 [RN]
Dibenzo(b,e)(1,4)dioxin, 1,2,3,4,6,7-hexachloro-
Dibenzo[b,e][1,4]dioxin, 1,2,3,4,6,7-hexachloro- [ACD/Index Name]
Dibenzo-p-dioxin, 1,2,3,4,6,7-hexachloro
1,2,3,4,6,7-hexachloro dibenzo-p-dioxin
More...

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

D23LQ5FW9I [DBID]
. [DBID]
UNII:D23LQ5FW9I [DBID]
UNII-D23LQ5FW9I [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 T3D2110

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

Density: 1.8±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 181.3±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: 7.49
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 239247.88
ACD/KOC (pH 5.5): 246464.38
ACD/LogD (pH 7.4): 7.38
ACD/BCF (pH 7.4): 239247.88
ACD/KOC (pH 7.4): 246464.38
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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  0.01518
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078639 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 :   3.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.589E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -2.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0149
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7049  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0271
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1381
 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):  0.000888 Pa (6.66E-006 mm Hg)
  Log Koa (Koawin est  ): 9.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  0.000295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.0231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4771 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.947 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.417671 E-17 cm3/molecule-sec
      Half-Life =     2.744 Days (at 7E11 mol/cm3)
      Half-Life =     65.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7218
      Log Koc:  3.858 

 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 = 4.134 (BCF = 1.361e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.85  hours   (1.327 days)
    Half-Life from Model Lake :      513.2  hours   (21.38 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.25  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       0.0492          11.5         1000       
   Water     1.18            4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  52.8            3.89e+004    0          
     Persistence Time: 9.5e+003 hr




                    

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