ChemSpider 2D Image | 1,4-DICHLORODIBENZOFURAN | C12H6Cl2O

1,4-DICHLORODIBENZOFURAN

  • Molecular FormulaC12H6Cl2O
  • Average mass237.081 Da
  • Monoisotopic mass235.979568 Da
  • ChemSpider ID51194

More details:

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

1,4-Dichlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
1,4-Dichlorodibenzo[b,d]furan [ACD/IUPAC Name]
1,4-Dichlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
1,4-DICHLORODIBENZOFURAN
94538-01-9 [RN]
Dibenzofuran, 1,4-dichloro
Dibenzofuran, 1,4-dichloro- [ACD/Index Name]
2,8-Dichlorodibenzo[b,d]furan [ACD/IUPAC Name]
2,8-DICHLORODIBENZOFURAN
43047-99-0 [RN]
More...

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

1O4OC18FR8 [DBID]
NSC 12535 [DBID]
NSC12535 [DBID]
UNII:1O4OC18FR8 [DBID]
UNII-1O4OC18FR8 [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 T3D2415

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

Density: 1.4±0.1 g/cm3
Boiling Point: 352.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 167.2±22.3 °C
Index of Refraction: 1.707
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5891.66
ACD/KOC (pH 5.5): 17391.13
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5891.66
ACD/KOC (pH 7.4): 17391.13
Polar Surface Area: 13 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 164.4±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000229 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):  0.0597
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-005  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -3.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4017
   Biowin2 (Non-Linear Model)     :   0.1052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.2521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2637
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3630
 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):  0.0305 Pa (0.000229 mm Hg)
  Log Koa (Koawin est  ): 8.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-005 
       Octanol/air (Koa) model:  5.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00354 
       Mackay model           :  0.0078 
       Octanol/air (Koa) model:  0.00462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9121 E-12 cm3/molecule-sec
      Half-Life =     5.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.087E+004
      Log Koc:  4.490 

 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 = 3.410 (BCF = 2573)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.77  hours
    Half-Life from Model Lake :      279.3  hours   (11.64 days)

 Removal In Wastewater Treatment:
    Total removal:              86.00  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.93  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            134          1000       
   Water     5.75            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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