ChemSpider 2D Image | 1,3,7-TRICHLORODIBENZOFURAN | C12H5Cl3O

1,3,7-TRICHLORODIBENZOFURAN

  • Molecular FormulaC12H5Cl3O
  • Average mass271.526 Da
  • Monoisotopic mass269.940613 Da
  • ChemSpider ID43167

More details:






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

1,3,7-Trichlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
1,3,7-Trichlorodibenzo[b,d]furan [ACD/IUPAC Name]
1,3,7-Trichlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
1,3,7-TRICHLORODIBENZOFURAN
64560-16-3 [RN]
Dibenzofuran, 1,3,7-trichloro
Dibenzofuran, 1,3,7-trichloro- [ACD/Index Name]
1,4,8-trichlorodibenzofuran
43048-00-6 [RN]
64560-14-1 [RN]
More...

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

1R4XK91XYI [DBID]
UNII:1R4XK91XYI [DBID]
UNII-1R4XK91XYI [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 T3D2209

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 387.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 187.9±26.5 °C
Index of Refraction: 1.710
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14443.14
ACD/KOC (pH 5.5): 33042.54
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14443.14
ACD/KOC (pH 7.4): 33042.54
Polar Surface Area: 13 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 176.3±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-006  (Modified Grain method)
    Subcooled liquid VP: 6.05E-005 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):  0.02087
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.826E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -3.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0710
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9793  (months      )
   Biowin4 (Primary Survey Model) :   2.9600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0361
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8479
 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):  0.00807 Pa (6.05E-005 mm Hg)
  Log Koa (Koawin est  ): 8.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  0.000129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5585 E-12 cm3/molecule-sec
      Half-Life =    19.151 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (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 = 3.649 (BCF = 4458)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.06  hours   (2.003 days)
    Half-Life from Model Lake :      662.5  hours   (27.6 days)

 Removal In Wastewater Treatment:
    Total removal:              89.91  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.11  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.879           460          1000       
   Water     4.4             1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 3.21e+003 hr




                    

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