ChemSpider 2D Image | 1,2,3,7,8-Pentachlorodibenzofuran | C12H3Cl5O

1,2,3,7,8-Pentachlorodibenzofuran

  • Molecular FormulaC12H3Cl5O
  • Average mass340.417 Da
  • Monoisotopic mass337.862640 Da
  • ChemSpider ID38427

More details:



Featured data source



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

1,2,3,7,8-Pentachlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
1,2,3,7,8-Pentachlorodibenzo[b,d]furan [ACD/IUPAC Name]
1,2,3,7,8-Pentachlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
1,2,3,7,8-Pentachlorodibenzofuran
57117-41-6 [RN]
Dibenzofuran, 1,2,3,7,8-pentachloro- [ACD/Index Name]
1,2,3,7,8-PeCDF
1,2,3,7,8-pentachloro(13c12)dibenzo[b,d]furan
1,2,3,7,8-Pentachloro-dibenzofuran
1,2,3,7,8-PENTACHLORODIBENZOFURAN (PCDF)
More...

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

QNE7ZLB7SS [DBID]
. [DBID]
UNII:QNE7ZLB7SS [DBID]
UNII-QNE7ZLB7SS [DBID]
  • Experimental Physico-chemical Properties
  • 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 T3D2165
  • Gas Chromatography
    • Retention Index (Kovats):

      2382 (estimated with error: 89) NIST Spectra mainlib_291895, replib_97227
    • Retention Index (Normal Alkane):

      2507 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 57117416; 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):

      2496 (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: 57117416; 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
      2511 (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: 57117416; 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
      2549 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 320 C; CAS no: 57117416; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Chittim, B.G.; Madge, J.A.; Safe, S.H., Pentachlorodibenzofurans: synthesis, capillary gas chromatography and gas chromatographic/mass spectrometric characteristics, Chemosphere, 15(9-12), 1986, 1931-1934.) NIST Spectra nist ri
      2507 (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: 57117416; 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: 1.7±0.1 g/cm3
Boiling Point: 450.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 226.3±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: 6.73
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 60853.57
ACD/KOC (pH 5.5): 92506.70
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 60853.57
ACD/KOC (pH 7.4): 92506.70
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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.0003386
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-006  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.641E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -3.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1947
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3558  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6070  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2836
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2959 E-12 cm3/molecule-sec
      Half-Life =    36.142 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.367E+005
      Log Koc:  5.136 

 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 = 4.438 (BCF = 2.739e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      25.62  hours   (1.068 days)
    Half-Life from Model Lake :      434.2  hours   (18.09 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.211           867          1000       
   Water     0.764           4.32e+003    1000       
   Soil      42.5            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement