ChemSpider 2D Image | OCTACHLOROBIPHENYL | C12H2Cl8

OCTACHLOROBIPHENYL

  • Molecular FormulaC12H2Cl8
  • Average mass429.768 Da
  • Monoisotopic mass425.766479 Da
  • ChemSpider ID34192

More details:






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

1,1'-Biphenyl, 2,2',3,3',4,4',5,5'-octachloro- [ACD/Index Name]
1,1'-Biphenyl, octachloro-
2,2',3,3',4,4',5,5'-Octachlorbiphenyl [German] [ACD/IUPAC Name]
2,2',3,3',4,4',5,5'-Octachlorobiphenyl [ACD/IUPAC Name]
2,2',3,3',4,4',5,5'-Octachlorobiphényle [French] [ACD/IUPAC Name]
2,2',3,3',4,4',5,5'-PCB
250-646-4 [EINECS]
35694-08-7 [RN]
OCTACHLOROBIPHENYL
1,1',2,2',3,3',4,4',5,5'-OCTACHLOROBIPHENYL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9UJN9A379B [DBID]
PCB 194 [DBID]
PCB 195 [DBID]
UNII:9UJN9A379B [DBID]
UNII-9UJN9A379B [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0583
  • Gas Chromatography
    • Retention Index (Kovats):

      2806 (estimated with error: 72) NIST Spectra mainlib_326583, replib_53320, replib_80808
    • Retention Index (Normal Alkane):

      2658.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 35694087; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Castello, G.; Testini, G., Determination of retention indices of polychlorobiphenyls by using other compounds detectable by electron-capture detection or selected polychlorobiphenyls as the reference series, J. Chromatogr. A, 741, 1996, 241-249.) NIST Spectra nist ri
      2636 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 130 C; End T: 280 C; CAS no: 35694087; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nakano, T.; Tsuji, M.; Okuno, T., Analytical methods for PCB using GC/ECD and GC/MS with capillary column, Report of the Environmental Science Institute of Hyoho Prefecture, 19, 1987, 57-62.) NIST Spectra nist ri
      2661 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 180 C; End T: 280 C; End time: 80 min; Start time: 22 min; CAS no: 35694087; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhang, Q.; Liang, X.; Chen, J.; Lu, P.; Yediler, A.; Kettrup, A., Correct identification of polychlorinated biphenyls in temperature-programmed GC with ECD detection, Anal. Bioanal. Chem., 374, 2002, 93-102.) NIST Spectra nist ri
      2661.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 75 0C (2 min) ^ 15 0C/min -> 150 0C ^ 1.2 0C/min -> 300 0C; CAS no: 35694087; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
    • Retention Index (Linear):

      2625 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 120 C; End T: 250 C; Start time: 1 min; CAS no: 35694087; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Wells, D.E.; Gillespie, M.J.; Porter, A.E.A., Dichlorobenzyl alkyl ether homologs as retention index markers and internal standards for the analysis of environmental samples using capillary gas chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 443-449.) 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: 451.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 227.9±24.7 °C
Index of Refraction: 1.638
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.49
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 281591.34
ACD/KOC (pH 5.5): 276956.41
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 281591.34
ACD/KOC (pH 7.4): 276956.41
Polar Surface Area: 0 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 250.3±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) =  8.91
    Log Kow (Exper. database match) =  8.68
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  7.723e-005
       log Kow used: 8.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.000272 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1049e-005 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-005  atm-m3/mole
   Group Method:   1.17E-004  atm-m3/mole
   Exper Database: 1.00E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.101E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.68  (exp database)
  Log Kaw used:  -3.388  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9164
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9050  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5006
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5730
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0559 E-12 cm3/molecule-sec
      Half-Life =   191.439 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.49E+005
      Log Koc:  5.543 

 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 = 3.128 (BCF = 1344)
       log Kow used: 8.68 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      123.5  hours   (5.145 days)
    Half-Life from Model Lake :       1521  hours   (63.38 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.102           4.59e+003    1000       
   Water     0.646           4.32e+003    1000       
   Soil      47.8            8.64e+003    1000       
   Sediment  51.5            3.89e+004    0          
     Persistence Time: 1.32e+004 hr




                    

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