ChemSpider 2D Image | 1,3,4,6,7-PENTACHLORODIBENZOFURAN | C12H3Cl5O

1,3,4,6,7-PENTACHLORODIBENZOFURAN

  • Molecular FormulaC12H3Cl5O
  • Average mass340.417 Da
  • Monoisotopic mass337.862640 Da
  • ChemSpider ID49768

More details:






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

1,3,4,6,7-Pentachlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
1,3,4,6,7-Pentachlorodibenzo[b,d]furan [ACD/IUPAC Name]
1,3,4,6,7-Pentachlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
1,3,4,6,7-PENTACHLORODIBENZOFURAN
83704-36-3 [RN]
Dibenzofuran, 1,3,4,6,7-pentachloro
Dibenzofuran, 1,3,4,6,7-pentachloro- [ACD/Index Name]
1,2,4,6,9-PENTACHLORODIBENZOFURAN
30402-15-4 [RN]
70648-24-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S16I8I4K1W [DBID]
. [DBID]
UNII:S16I8I4K1W [DBID]
UNII-S16I8I4K1W [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 T3D2194

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

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: 6.41
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40011.45
ACD/KOC (pH 5.5): 68521.43
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40011.45
ACD/KOC (pH 7.4): 68521.43
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) =  6.51
       Exper. Ref:  Sijm,DTHM et al. (1989)

 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):  8.25E-008  (Modified Grain method)
    MP  (exp database):  210 deg C
    Subcooled liquid VP: 7.59E-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):  0.001514
       log Kow used: 6.51 (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]:  2.441E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (exp database)
  Log Kaw used:  -3.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.842
      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):  0.00101 Pa (7.59E-006 mm Hg)
  Log Koa (Koawin est  ): 9.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.00171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0967 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.12 

 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): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.395E+005
      Log Koc:  5.145 

 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 = 4.313 (BCF = 2.054e+004)
       log Kow used: 6.51 (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:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.13            2.24e+003    1000       
   Water     0.9             4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  49.1            3.89e+004    0          
     Persistence Time: 1.21e+004 hr




                    

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