ChemSpider 2D Image | 2,4,4',6-PCB | C12H6Cl4

2,4,4',6-PCB

  • Molecular FormulaC12H6Cl4
  • Average mass291.988 Da
  • Monoisotopic mass289.922363 Da
  • ChemSpider ID56792

More details:

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

1,1'-Biphenyl, 2,4,4',6-tetrachloro- [ACD/Index Name]
2,4,4',6-PCB
2,4,4',6-Tetrachlorbiphenyl [German] [ACD/IUPAC Name]
2,4,4',6-Tetrachlorobiphenyl [ACD/IUPAC Name]
2,4,4',6-Tétrachlorobiphényle [French] [ACD/IUPAC Name]
32598-12-2 [RN]
1,1'-Biphenyl, 2,3,4,4'-tetrachloro- [ACD/Index Name]
1,2,3-trichloro-4-(4-chlorophenyl)benzene
1,3,5-trichloro-2-(4-chlorophenyl)benzene
2,3,4,4'-Tetrachloro-1,1'-biphenyl
More...

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

PCB 75 [DBID]
S3VM605Y7S [DBID]
C14361 [DBID]
C14364 [DBID]
CHEBI:34218 [DBID]
CHEBI:34233 [DBID]
UNII:S3VM605Y7S [DBID]
UNII-S3VM605Y7S [DBID]
UNII-Z34ZC2K7Q0 [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 T3D0464

    • Chemical Class:

      A tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a <ital>p</ital>-chlorophenyl group. ChEBI CHEBI:34233
      A tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a p-chlorophenyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34233, CHEBI:34233
  • Gas Chromatography

    • Retention Index (Kovats):

      2087 (estimated with error: 72) NIST Spectra mainlib_334719, replib_53261, replib_80785
      1898 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 27 m; Column type: Capillary; Start T: 150 C; CAS no: 32598122; Active phase: OV-101; Data type: Kovats RI; Authors: Zell, M.; Neu, H.J.; Ballschmiter, K., Identifizierung der PCB-Komponenten durch retentionsindexvergleich nach kapillar-gaschromatographie, Chemosphere, 2/3, 1977, 69-76.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1936.7 (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: 32598122; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 341.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 159.6±23.9 °C
Index of Refraction: 1.612
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18457.26
ACD/KOC (pH 5.5): 39383.04
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18457.26
ACD/KOC (pH 7.4): 39383.04
Polar Surface Area: 0 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 202.5±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-005  (Modified Grain method)
    MP  (exp database):  65 deg C
    Subcooled liquid VP: 7.84E-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):  0.05316
       log Kow used: 6.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0911 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032245 mg/L
    Wat Sol (Exper. database match) =  0.09
       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 :   1.25E-004  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -2.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1211
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7275  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0825
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3456
 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):  0.0105 Pa (7.84E-005 mm Hg)
  Log Koa (Koawin est  ): 8.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.00835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8265 E-12 cm3/molecule-sec
      Half-Life =    12.941 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.482E+004
      Log Koc:  4.651 

 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 = 4.798 (BCF = 6.28e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6.23  hours
    Half-Life from Model Lake :      211.2  hours   (8.802 days)

 Removal In Wastewater Treatment:
    Total removal:              93.18  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.335           311          1000       
   Water     1.1             4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  52.2            3.89e+004    0          
     Persistence Time: 9.03e+003 hr

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