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Search term: 70648-26-9 (Found by approved synonym)

ChemSpider 2D Image | 1,2,3,4,7,8-hexachlorobenzofuran | C12H2Cl6O

1,2,3,4,7,8-hexachlorobenzofuran

  • Molecular FormulaC12H2Cl6O
  • Average mass374.862 Da
  • Monoisotopic mass371.823669 Da
  • ChemSpider ID46334

More details:






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

1,2,3,4,7,8-Hexachlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
1,2,3,4,7,8-hexachlorobenzofuran
1,2,3,4,7,8-Hexachlorodibenzo[b,d]furan [ACD/IUPAC Name]
1,2,3,4,7,8-Hexachlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
1,2,3,4,7,8-hexachlorodibenzofuran
70648-26-9 [RN]
Dibenzofuran, 1,2,3,4,7,8-hexachloro- [ACD/Index Name]
HEXACHLOROBENZOFURAN, 1,2,3,4,7,8-
1,2,3,4,7,8-HCDB
1,2,3,4,7,8-Hexa polychlorinated dibenzofuran
More...

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

BP4Q20NZGY [DBID]
UNII:BP4Q20NZGY [DBID]
UNII-BP4Q20NZGY [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 T3D2146
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2708 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 70648269; Active phase: DB-5; Data type: Normal alkane RI; Authors: Du, X., Correlativity between group modify index and chromatography retention value of PCDFs, J. Chem. Ind. Engineering (Chinese), 56(10), 2005, 1955-1962.) NIST Spectra nist ri
    • Retention Index (Linear):

      2693 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 100 0C (1 min) ^ 20 0C/min -> 180 0C ^ 5 0C/min -> 290 0C (until elution of the last peak); CAS no: 70648269; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Korhonen, I.O.O.; Mantykoski, K.M., Gas-Liquid Chromatographic Analyses. L. Retention, Dispersion and Selectivity Indices of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans, J. Chromatogr., 477, 1989, 327-336.) NIST Spectra nist ri
      2706 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 100 0C (1 min) ^ 20 0C/min -> 180 0C ^ 5 0C/min -> 290 0C (until elution of the last peak); CAS no: 70648269; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Korhonen, I.O.O.; Mantykoski, K.M., Gas-Liquid Chromatographic Analyses. L. Retention, Dispersion and Selectivity Indices of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans, J. Chromatogr., 477, 1989, 327-336.) NIST Spectra nist ri
      2708 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 175 C; End T: 180 C; Start time: 1 min; CAS no: 70648269; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Hale, M.D.; Hileman, F.D.; Mazer, T.; Shell, T.L.; Noble, R.W.; Brooks, J.J., Mathematical modeling of temperature programmed capillary gas chromatographic retention indexes for polychlorinated dibenzofurans, Anal. Chem., 57, 1985, 640-648.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 475.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 241.4±27.3 °C
Index of Refraction: 1.718
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 7.63
ACD/BCF (pH 5.5): 373346.91
ACD/KOC (pH 5.5): 338915.38
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 373346.91
ACD/KOC (pH 7.4): 338915.38
Polar Surface Area: 13 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 212.2±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.0001138
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.337E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -3.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5254
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3149  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3496
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7684
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  0.0269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0520 E-12 cm3/molecule-sec
      Half-Life =   205.745 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.307E+005
      Log Koc:  5.363 

 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 = 4.013 (BCF = 1.031e+004)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      135.7  hours   (5.652 days)
    Half-Life from Model Lake :       1642  hours   (68.43 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.137           4.94e+003    1000       
   Water     0.688           4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  52.9            3.89e+004    0          
     Persistence Time: 1.27e+004 hr




                    

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