ChemSpider 2D Image | R9YK3084VS | C12H4Cl6

R9YK3084VS

  • Molecular FormulaC12H4Cl6
  • Average mass360.878 Da
  • Monoisotopic mass357.844421 Da
  • ChemSpider ID33666

More details:






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

1,1'-Biphenyl, 2,2',4,4',6,6'-hexachloro- [ACD/Index Name]
2,2',4,4',6,6'-Hexachlorbiphenyl [German] [ACD/IUPAC Name]
2,2',4,4',6,6'-Hexachlorobiphenyl [ACD/IUPAC Name]
2,2',4,4',6,6'-Hexachlorobiphényle [French] [ACD/IUPAC Name]
2,2',4,4',6,6'-PCB
251-773-8 [EINECS]
33979-03-2 [RN]
R9YK3084VS
1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro- [ACD/Index Name]
1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene
More...

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

PCB 155 [DBID]
BCR297_FLUKA [DBID]
BRN 2058693 [DBID]
C14201 [DBID]
C14202 [DBID]
CB-153 [DBID]
CHEBI:34202 [DBID]
CHEBI:34203 [DBID]
HSDB 3946 [DBID]
K 153 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A hexachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2, 4, and 6 by chlorines. ChEBI CHEBI:34203
  • Gas Chromatography
    • Retention Index (Kovats):

      2447 (estimated with error: 72) NIST Spectra mainlib_334762, replib_80789
      2026 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 27 m; Column type: Capillary; Start T: 150 C; CAS no: 33979032; 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):

      2045 (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: 33979032; 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
      2072.1 (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: 33979032; 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

Density: 1.6±0.1 g/cm3
Boiling Point: 365.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 170.5±23.9 °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: 7.10
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 76067.37
ACD/KOC (pH 5.5): 108528.05
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 76067.37
ACD/KOC (pH 7.4): 108528.05
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) =  7.55
       Exper. Ref:  Hansch,C et al. (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)
    VP  (exp database):  1.20E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00019 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):  0.001899
       log Kow used: 7.55 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.000408 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016469 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 :   6.85E-005  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
   Exper Database: 2.51E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (exp database)
  Log Kaw used:  -0.989  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.539
      Log Koa (experimental database):  8.990

 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Exp database): 8.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.00024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.0188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3951 E-12 cm3/molecule-sec
      Half-Life =    27.069 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00682 (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 = 4.676 (BCF = 4.748e+004)
       log Kow used: 7.55 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00251 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.382  hours
    Half-Life from Model Lake :      185.3  hours   (7.72 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           650          1000       
   Water     0.727           4.32e+003    1000       
   Soil      43.3            8.64e+003    1000       
   Sediment  55.8            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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