ChemSpider 2D Image | 2,4,6,7-TETRACHLORODIBENZOFURAN | C12H4Cl4O

2,4,6,7-TETRACHLORODIBENZOFURAN

  • Molecular FormulaC12H4Cl4O
  • Average mass305.972 Da
  • Monoisotopic mass303.901611 Da
  • ChemSpider ID38424

More details:

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

2,4,6,7-Tetrachlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
2,4,6,7-Tetrachlorodibenzo[b,d]furan [ACD/IUPAC Name]
2,4,6,7-Tétrachlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
2,4,6,7-TETRACHLORODIBENZOFURAN
57117-38-1 [RN]
Dibenzofuran, 2,4,6,7-tetrachloro
Dibenzofuran, 2,4,6,7-tetrachloro- [ACD/Index Name]
1,2,3,4-tetrachlorodibenzofuran
2,4,6,7-TETRACHLORO-DIBENZOFURAN
24478-72-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L64PSC2N2F [DBID]
UNII:L64PSC2N2F [DBID]
UNII-L64PSC2N2F [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 T3D2247

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

Density: 1.6±0.1 g/cm3
Boiling Point: 418.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 207.1±27.3 °C
Index of Refraction: 1.713
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 31761.13
ACD/KOC (pH 5.5): 58081.98
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 31761.13
ACD/KOC (pH 7.4): 58081.98
Polar Surface Area: 13 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 188.3±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) =  6.29
    Log Kow (Exper. database match) =  6.25
       Exper. Ref:  Sijm,DTHM et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-007  (Modified Grain method)
    MP  (exp database):  164 deg C
    VP  (exp database):  3.30E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 7.82E-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):  0.004043
       log Kow used: 6.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.976E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (exp database)
  Log Kaw used:  -3.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1278
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7449  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1406
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1547
 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):  0.000104 Pa (7.82E-007 mm Hg)
  Log Koa (Koawin est  ): 9.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  0.000693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.51 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.0526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2531 E-12 cm3/molecule-sec
      Half-Life =    42.258 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.266E+004
      Log Koc:  4.917 

 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 = 4.112 (BCF = 1.296e+004)
       log Kow used: 6.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      68.29  hours   (2.845 days)
    Half-Life from Model Lake :      891.6  hours   (37.15 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.19  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       0.244           1.01e+003    1000       
   Water     1.19            4.32e+003    1000       
   Soil      47.1            8.64e+003    1000       
   Sediment  51.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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