ChemSpider 2D Image | 2,3',4,4',5',6-PCB | C12H4Cl6

2,3',4,4',5',6-PCB

  • Molecular FormulaC12H4Cl6
  • Average mass360.878 Da
  • Monoisotopic mass357.844421 Da
  • ChemSpider ID56763

More details:






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

1,1'-Biphenyl, 2,3',4,4',5',6-hexachloro
1,1'-Biphenyl, 2,3',4,4',5',6-hexachloro- [ACD/Index Name]
1,1'-Biphenyl, 2',3,4,4',5,6'-hexachloro
2,3',4,4',5',6-Hexachlorbiphenyl [German] [ACD/IUPAC Name]
2,3',4,4',5',6-Hexachloro-1,1'-biphenyl
2,3',4,4',5',6-Hexachlorobiphenyl [ACD/IUPAC Name]
2,3',4,4',5',6-Hexachlorobiphényle [French] [ACD/IUPAC Name]
2,3',4,4',5',6-PCB
59291-65-5 [RN]
1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

783L7GB6V2 [DBID]
PCB 168 [DBID]
. [DBID]
BCR297_FLUKA [DBID]
C14201 [DBID]
CB-153 [DBID]
CHEBI:34202 [DBID]
HSDB 3946 [DBID]
K 153 [DBID]
NCGC00091421-01 [DBID]
More...
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0557
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 399.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 196.0±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: 7.00
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 84512.49
ACD/KOC (pH 5.5): 117022.59
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 84512.49
ACD/KOC (pH 7.4): 117022.59
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) =  7.25
       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):  0.003425
       log Kow used: 7.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016469 mg/L

 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]:  8.055E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (exp database)
  Log Kaw used:  -2.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.803
      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  ): 9.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0759 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3496 E-12 cm3/molecule-sec
      Half-Life =    30.598 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 = 5.088 (BCF = 1.223e+005)
       log Kow used: 7.25 (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:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.215           734          1000       
   Water     0.759           4.32e+003    1000       
   Soil      43.1            8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

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