ChemSpider 2D Image | 2,3',4,4',5,5'-PCB | C12H4Cl6

2,3',4,4',5,5'-PCB

  • Molecular FormulaC12H4Cl6
  • Average mass360.878 Da
  • Monoisotopic mass357.844421 Da
  • ChemSpider ID36984

More details:






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

1,1'-Biphenyl, 2,3',4,4',5,5'-hexachloro- [ACD/Index Name]
2,3',4,4',5,5'-Hexachlorbiphenyl [German] [ACD/IUPAC Name]
2,3',4,4',5,5'-Hexachloro-1,1'-biphenyl
2,3',4,4',5,5'-Hexachlorobiphenyl [ACD/IUPAC Name]
2,3',4,4',5,5'-Hexachlorobiphényle [French] [ACD/IUPAC Name]
2,3',4,4',5,5'-PCB
52663-72-6 [RN]
1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro- [ACD/Index Name]
1,2,3-trichloro-5-(2,4,5-trichlorophenyl)benzene
1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene
More...

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

HD4MZI40CH [DBID]
HSDB 3947 [DBID]
PCB 167 [DBID]
BCR297_FLUKA [DBID]
C14201 [DBID]
CB-153 [DBID]
CHEBI:34202 [DBID]
HSDB 3946 [DBID]
K 153 [DBID]
NCGC00091421-01 [DBID]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      2447 (estimated with error: 72) NIST Spectra mainlib_326605, replib_53285
    • Retention Index (Normal Alkane):

      2381.4 (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: 3 K/min; Start T: 180 C; End T: 280 C; End time: 80 min; Start time: 22 min; CAS no: 52663726; 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
      2380.4 (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: 52663726; 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
      2449 (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: 52663726; 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
      2400.1 (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: 52663726; 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
      2418.6 (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: 1 K/min; Start T: 70 C; End T: 255 C; CAS no: 52663726; 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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 416.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 207.9±24.7 °C
Index of Refraction: 1.627
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 102337.22
ACD/KOC (pH 5.5): 134202.59
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 102337.22
ACD/KOC (pH 7.4): 134202.59
Polar Surface Area: 0 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 226.4±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) =  7.62
    Log Kow (Exper. database match) =  7.50
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-007  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  0.002095
       log Kow used: 7.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.00223 mg/L (25 deg C)
        Exper. Ref:  PATIL,GS (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016469 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  PATIL,GS (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-005  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (exp database)
  Log Kaw used:  -2.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5188
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3350  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2916
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9593
 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):  0.00132 Pa (9.89E-006 mm Hg)
  Log Koa (Koawin est  ): 10.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.00277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0759 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2340 E-12 cm3/molecule-sec
      Half-Life =    45.711 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+005
      Log Koc:  5.088 

 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 = 4.745 (BCF = 5.559e+004)
       log Kow used: 7.50 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.804  hours
    Half-Life from Model Lake :      255.3  hours   (10.64 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           1.1e+003     1000       
   Water     0.739           4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.4            3.89e+004    0          
     Persistence Time: 1.15e+004 hr




                    

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