ChemSpider 2D Image | 7,8-Dichloro-2-dibenzofuranol | C12H6Cl2O2

7,8-Dichloro-2-dibenzofuranol

  • Molecular FormulaC12H6Cl2O2
  • Average mass253.081 Da
  • Monoisotopic mass251.974487 Da
  • ChemSpider ID137797

More details:

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

2-Dibenzofuranol, 7,8-dichloro- [ACD/Index Name]
7,8-Dichlordibenzo[b,d]furan-2-ol [German] [ACD/IUPAC Name]
7,8-Dichloro-2-dibenzofuranol
7,8-Dichlorodibenzo[b,d]furan-2-ol [ACD/IUPAC Name]
7,8-Dichlorodibenzo[b,d]furan-2-ol [French] [ACD/IUPAC Name]
74423-77-1 [RN]
7,8-dichlorodibenzofuran-2-ol

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

GFX962C1M8 [DBID]
UNII:GFX962C1M8 [DBID]
UNII-GFX962C1M8 [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 T3D2329

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

Density: 1.6±0.1 g/cm3
Boiling Point: 424.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 210.2±27.3 °C
Index of Refraction: 1.744
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2448.90
ACD/KOC (pH 5.5): 9275.59
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2330.38
ACD/KOC (pH 7.4): 8826.66
Polar Surface Area: 33 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 162.8±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-007  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  0.4764
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-009  atm-m3/mole
   Group Method:   9.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.789E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5099
   Biowin2 (Non-Linear Model)     :   0.1886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2249  (months      )
   Biowin4 (Primary Survey Model) :   3.2687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2721
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1869
 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):  0.00106 Pa (7.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0924 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5862 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.897E+004
      Log Koc:  4.690 

 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 = 3.041 (BCF = 1098)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.025E+005  hours   (4270 days)
    Half-Life from Model Lake : 1.118E+006  hours   (4.658E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0346          12.5         1000       
   Water     7.12            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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