ChemSpider 2D Image | 1,2,4,7,8-PENTACHLORODIBENZOFURAN | C12H3Cl5O

1,2,4,7,8-PENTACHLORODIBENZOFURAN

  • Molecular FormulaC12H3Cl5O
  • Average mass340.417 Da
  • Monoisotopic mass337.862640 Da
  • ChemSpider ID39074

More details:

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

1,2,4,7,8-Pentachlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
1,2,4,7,8-Pentachlorodibenzo[b,d]furan [ACD/IUPAC Name]
1,2,4,7,8-Pentachlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
1,2,4,7,8-PENTACHLORODIBENZOFURAN
58802-15-6 [RN]
Dibenzofuran, 1,2,4,7,8-pentachloro
Dibenzofuran, 1,2,4,7,8-pentachloro- [ACD/Index Name]
1,2,4,6,9-PENTACHLORODIBENZOFURAN
1,2,4,7,8-Pentachloro-dibenzofuran
30402-15-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8617WM0JI5 [DBID]
UNII:8617WM0JI5 [DBID]
UNII-8617WM0JI5 [DBID]
  • Experimental Physico-chemical Properties
  • 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 T3D2178

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

Density: 1.7±0.1 g/cm3
Boiling Point: 446.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 223.5±27.3 °C
Index of Refraction: 1.716
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41745.46
ACD/KOC (pH 5.5): 70634.16
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41745.46
ACD/KOC (pH 7.4): 70634.16
Polar Surface Area: 13 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 200.2±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) =  6.94
    Log Kow (Exper. database match) =  6.26
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-008  (Modified Grain method)
    MP  (exp database):  237 deg C
    VP  (exp database):  1.50E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 1.87E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002476
       log Kow used: 6.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.073E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (exp database)
  Log Kaw used:  -3.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3266
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5299  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2451
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4616
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 9.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.000959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.0713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1147 E-12 cm3/molecule-sec
      Half-Life =    93.244 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.367E+005
      Log Koc:  5.136 

 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 = 4.120 (BCF = 1.319e+004)
       log Kow used: 6.26 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.64  hours   (4.027 days)
    Half-Life from Model Lake :       1209  hours   (50.37 days)

 Removal In Wastewater Treatment:
    Total removal:              93.00  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           2.24e+003    1000       
   Water     1.04            4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.3            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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