ChemSpider 2D Image | 1,2,3,7,8,9-Hexachlorodibenzofuran | C12H2Cl6O

1,2,3,7,8,9-Hexachlorodibenzofuran

  • Molecular FormulaC12H2Cl6O
  • Average mass374.862 Da
  • Monoisotopic mass371.823669 Da
  • ChemSpider ID46809

More details:

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

1,2,3,7,8,9-Hexachlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
1,2,3,7,8,9-Hexachlorodibenzo[b,d]furan [ACD/IUPAC Name]
1,2,3,7,8,9-Hexachlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
1,2,3,7,8,9-Hexachlorodibenzofuran
72918-21-9 [RN]
Dibenzofuran, 1,2,3,7,8,9-hexachloro
Dibenzofuran, 1,2,3,7,8,9-hexachloro- [ACD/Index Name]
1,2,3,6,7,8-Hexa polychlorinated dibenzofuran
1,2,3,6,7,8-Hexachlorodibenzofuran
1,2,3,6,7,8-Hexachlorodibenzofuran [Dioxin and dioxin-like compounds]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSC1I7996Z [DBID]
F 121 [DBID]
F 124 [DBID]
UNII:HSC1I7996Z [DBID]
UNII-HSC1I7996Z [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2163

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

Density: 1.8±0.1 g/cm3
Boiling Point: 478.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 243.3±27.3 °C
Index of Refraction: 1.718
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 7.55
ACD/BCF (pH 5.5): 320544.25
ACD/KOC (pH 5.5): 303870.41
ACD/LogD (pH 7.4): 7.55
ACD/BCF (pH 7.4): 320544.25
ACD/KOC (pH 7.4): 303870.41
Polar Surface Area: 13 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 212.2±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  5.893e-005
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-006  atm-m3/mole
   Group Method:   3.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.375E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -3.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3935
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0730  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3920  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1544
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5904
 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):  0.000481 Pa (3.61E-006 mm Hg)
  Log Koa (Koawin est  ): 11.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00623 
       Octanol/air (Koa) model:  0.0735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1744 E-12 cm3/molecule-sec
      Half-Life =    61.316 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.307E+005
      Log Koc:  5.363 

 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 = 3.555 (BCF = 3586)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.19  hours   (1.3 days)
    Half-Life from Model Lake :      502.6  hours   (20.94 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.153           1.47e+003    1000       
   Water     0.688           4.32e+003    1000       
   Soil      45.1            8.64e+003    1000       
   Sediment  54              3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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