ChemSpider 2D Image | 3,3',4,4'-Tetrachlorobiphenyl | C12H6Cl4

3,3',4,4'-Tetrachlorobiphenyl

  • Molecular FormulaC12H6Cl4
  • Average mass291.988 Da
  • Monoisotopic mass289.922363 Da
  • ChemSpider ID33281

More details:






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

3,3',4,4'-Tetrachlorobiphenyl [ACD/IUPAC Name]
1,1'-Biphenyl, 3,3',4,4'-tetrachloro- [ACD/Index Name]
3,3',4,4'-PCB
3,3',4,4'-Tetrachlorbiphenyl [German] [ACD/IUPAC Name]
3,3',4,4'-Tétrachlorobiphényle [French] [ACD/IUPAC Name]
3,4,3',4'-Tetrachloro-biphenyl
32598-13-3 [RN]
DV8650000
MFCD00055251
More...

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

PCB 77 [DBID]
. [DBID]
AIDS105034 [DBID]
AIDS-105034 [DBID]
C11057 [DBID]
C14361 [DBID]
CHEBI:1367 [DBID]
CHEBI:34218 [DBID]
HSDB 3949 [DBID]
UNII-Z34ZC2K7Q0 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2087 (estimated with error: 72) NIST Spectra mainlib_80774, replib_53274, replib_100316, replib_251041, replib_334720
      2146.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 32598133; Active phase: OV-101; Data type: Kovats RI; Authors: Krupcik, J.; Leclercq, P.A.; Simova, A.; Suchanek, P.; Collak, M.; Hrivnak, J., Possibilities and limitations of capillary gas chromatography and mass spectrometry in the analysis of polychlorinated biphenyls, J. Chromatogr., 119, 1976, 271-283.) NIST Spectra nist ri
      2147.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 32598133; Active phase: OV-101; Data type: Kovats RI; Authors: Krupcik, J.; Leclercq, P.A.; Simova, A.; Suchanek, P.; Collak, M.; Hrivnak, J., Possibilities and limitations of capillary gas chromatography and mass spectrometry in the analysis of polychlorinated biphenyls, J. Chromatogr., 119, 1976, 271-283.) NIST Spectra nist ri
      2237 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 32598133; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Krupcik, J.; Leclercq, P.A.; Garaj, J.; Simova, A., Analysis of alkylated mixtures of polychlorinated biphenyls by capillary gas chromatography-mass spectrometry, J. Chromatogr., 191, 1980, 207-220.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2208.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) => 15C/min =>180C(10min) => 5C/min =>280C(10min); CAS no: 32598133; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Popp, P.; Keil, P.; Montero, L.; Ruckert, M., Optimized method for the determination of 25 polychlorinated biphenyls in water samples using stir bar sorptive extraction followed by thermodesorption-gas chromatography/mass spectrometry, J. Chromatogr. A, 1071, 2005, 155-162.) NIST Spectra nist ri
      2203.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 32598133; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      2160 (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: 32598133; 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
      2223.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 100 C; End T: 240 C; CAS no: 32598133; Active phase: SE-54; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Castello, G.; Testini, G., Gas chromatographic retention index system for polychlorinated biphenyls: Possibilities and limitations, J. Chromatogr. A, 787, 1997, 215-225.) NIST Spectra nist ri
      2185.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 50 m; Column type: Capillary; Description: 90 0C (3) ^ 30 0C/min -> 215 0C (40) ^ 5 0C/min -> 270 0C (22); CAS no: 32598133; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: de Boer, J.; Dao, Q.T.; van Dortmond, R., Retention times of fifty one chlorobiphenyl congeners on seven narrow bore capillary columns coated with different stationary phases, J. Hi. Res. Chromatogr., 15, 1992, 249-255.) NIST Spectra nist ri
      2188.4 (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: 1 K/min; Start T: 70 C; End T: 255 C; CAS no: 32598133; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schwartz, T.F.; Stalling, D.L., Chemometric comparison of polychlorinated biphenyl residues and toxicologically active polychlorinated biphenyl congeners in the eggs of Forster's terns (Sterna fosteri), Arch. Environ. Contam. Toxicol., 20, 1991, 183-199.) NIST Spectra nist ri
      2234 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -> 250 0C; CAS no: 32598133; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515.) NIST Spectra nist ri
      2236 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -> 250 0C; CAS no: 32598133; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515.) NIST Spectra nist ri
      2228 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 40 m; Column type: Capillary; Start T: 180 C; CAS no: 32598133; Active phase: Apiezon L; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 302, 1980, 20-31.) NIST Spectra nist ri
    • Retention Index (Linear):

      2231.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 180 C; End T: 260 C; Start time: 2 min; CAS no: 32598133; Active phase: DB-5; Data type: Linear 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 380.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 188.4±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: 6.00
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19489.71
ACD/KOC (pH 5.5): 40947.68
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19489.71
ACD/KOC (pH 7.4): 40947.68
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
    Log Kow (Exper. database match) =  6.63
       Exper. Ref:  DeBruijn,J et al. (1989)

 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):  8.45E-006  (Modified Grain method)
    VP  (exp database):  1.64E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00015 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02976
       log Kow used: 6.63 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.000569 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) =  0.00
       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 :   1.25E-004  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
   Exper Database: 0.94E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (exp database)
  Log Kaw used:  -3.415  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.045
      Log Koa (experimental database):  9.700

 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):  0.02 Pa (0.00015 mm Hg)
  Log Koa (Exp database): 9.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  0.00123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00539 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.0896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7301 E-12 cm3/molecule-sec
      Half-Life =    14.649 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00862 (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 = 5.025 (BCF = 1.059e+005)
       log Kow used: 6.63 (expkow database)

 Volatilization from Water:
    Henry LC:  9.4E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      108.2  hours   (4.507 days)
    Half-Life from Model Lake :       1323  hours   (55.14 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.245           352          1000       
   Water     0.971           4.32e+003    1000       
   Soil      41.4            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.05e+004 hr




                    

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