ChemSpider 2D Image | 1961529 | C12H7Cl3

1961529

  • Molecular FormulaC12H7Cl3
  • Average mass257.543 Da
  • Monoisotopic mass255.961334 Da
  • ChemSpider ID26011

More details:






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

1,1'-Biphenyl, 2,4',5-trichloro- [ACD/Index Name]
16606-02-3 [RN]
1961529
2,4',5-PCB
2,4',5-Trichlorbiphenyl [German] [ACD/IUPAC Name]
2,4',5-Trichlorobiphenyl [ACD/IUPAC Name]
2,4',5-Trichlorobiphényl
2,4',5-Trichlorobiphényle [French] [ACD/IUPAC Name]
MFCD00078742
PCB No 31
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1ZNA5F571U [DBID]
. [DBID]
36679_RIEDEL [DBID]
BRN 1961529 [DBID]
Delor 103 [DBID]
PCB 31 [DBID]
UNII:1ZNA5F571U [DBID]
UNII-1ZNA5F571U [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 T3D0420
  • Gas Chromatography
    • Retention Index (Kovats):

      1907 (estimated with error: 72) NIST Spectra mainlib_80822, replib_154516, replib_334691
      1846 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 16606023; Active phase: OV-101; Substrate: Chromosorb W HP (80-100 mesh); Data type: Kovats RI; Authors: Albro, P.W.; Haseman, J.K.; Clemmer, T.A.; Corbett, B.J., Identification of the Individual Polychlorinated Biphenyls in a Mixture by Gas-Liquid Chromatography, J. Chromatogr., 136, 1977, 147-153.) NIST Spectra nist ri
      1819 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 27 m; Column type: Capillary; Start T: 150 C; CAS no: 16606023; 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
      1820 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 27 m; Column type: Capillary; Start T: 150 C; CAS no: 16606023; 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
      1839.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 180 C; CAS no: 16606023; 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
      1848.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 16606023; 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
      1858 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 16606023; 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
      1858.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 16606023; 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
    • Retention Index (Normal Alkane):

      1819 (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: 16606023; 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
      1850 (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: 16606023; 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
      1864 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 16606023; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236.) NIST Spectra nist ri
      1858.6 (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: 16606023; 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
      1856.6 (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: 16606023; 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
      1845.7 (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: 16606023; 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
      1867 (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: 16606023; 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
      1868 (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: 16606023; 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
    • Retention Index (Linear):

      1829 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 210 C; CAS no: 16606023; Active phase: Methyl Silicone; Carrier gas: He; Data type: Linear RI; Authors: Kozloski, R.P., Polychlorinated biphenyl retention time standards obtained by chemical dechlorination of polychlorinated biphenyl isomers, J. Chromatogr., 318, 1985, 211-219.) NIST Spectra nist ri
      1818 (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: 16606023; 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: 1.4±0.1 g/cm3
Boiling Point: 331.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 227.3±19.3 °C
Index of Refraction: 1.604
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9236.26
ACD/KOC (pH 5.5): 23993.42
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9236.26
ACD/KOC (pH 7.4): 23993.42
Polar Surface Area: 0 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 190.6±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) =  5.69
    Log Kow (Exper. database match) =  5.69
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-005  (Modified Grain method)
    VP  (exp database):  4.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00225 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):  0.2969
       log Kow used: 5.69 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.143 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13991 mg/L
    Wat Sol (Exper. database match) =  0.14
       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 :   1.68E-004  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
   Exper Database: 1.90E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.566E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (exp database)
  Log Kaw used:  -2.110  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.800
      Log Koa (experimental database):  7.920

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0777
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0102  (months      )
   Biowin4 (Primary Survey Model) :   2.9801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0387
 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):  0.3 Pa (0.00225 mm Hg)
  Log Koa (Exp database): 7.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  2.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000361 
       Mackay model           :  0.000799 
       Octanol/air (Koa) model:  0.00163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0908 E-12 cm3/molecule-sec
      Half-Life =     9.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   117.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00058 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.711E+004
      Log Koc:  4.433 

 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 = 4.301 (BCF = 2.001e+004)
       log Kow used: 5.69 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      6.583  hours
    Half-Life from Model Lake :      206.4  hours   (8.599 days)

 Removal In Wastewater Treatment:
    Total removal:              90.33  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.21  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            214          1000       
   Water     3.77            1.44e+003    1000       
   Soil      49.4            2.88e+003    1000       
   Sediment  45.8            1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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