ChemSpider 2D Image | 2,2',4,6,6'-PCB | C12H5Cl5

2,2',4,6,6'-PCB

  • Molecular FormulaC12H5Cl5
  • Average mass326.433 Da
  • Monoisotopic mass323.883392 Da
  • ChemSpider ID82765

More details:






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

1,1'-Biphenyl, 2,2',4,6,6'-pentachloro- [ACD/Index Name]
2,2',4,6,6'-PCB
2,2',4,6,6'-Pentachlorbiphenyl [German] [ACD/IUPAC Name]
2,2',4,6,6'-Pentachloro-1,1'-biphenyl
2,2',4,6,6'-Pentachlorobiphenyl [ACD/IUPAC Name]
2,2',4,6,6'-Pentachlorobiphényle [French] [ACD/IUPAC Name]
56558-16-8 [RN]
1,1'-Biphenyl, 3,3',4,4',5-pentachloro- [ACD/Index Name]
1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene
1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene
More...

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

PCB 104 [DBID]
Z4YYF101N3 [DBID]
. [DBID]
AIDS105036 [DBID]
AIDS-105036 [DBID]
BRN 4190261 [DBID]
C14573 [DBID]
CCRIS 8862 [DBID]
CHEBI:34317 [DBID]
PCB 126 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 341.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 156.1±23.9 °C
Index of Refraction: 1.620
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35080.97
ACD/KOC (pH 5.5): 62365.76
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 35080.97
ACD/KOC (pH 7.4): 62365.76
Polar Surface Area: 0 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 214.5±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-006  (Modified Grain method)
    MP  (exp database):  85 deg C
    Subcooled liquid VP: 2.8E-005 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):  0.009394
       log Kow used: 6.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0158 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073282 mg/L
    Wat Sol (Exper. database match) =  0.02
       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 :   9.24E-005  atm-m3/mole
   Group Method:   1.90E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -2.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3200
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5501  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1871
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6524
 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):  0.00373 Pa (2.8E-005 mm Hg)
  Log Koa (Koawin est  ): 9.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000804 
       Octanol/air (Koa) model:  0.000621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0282 
       Mackay model           :  0.0604 
       Octanol/air (Koa) model:  0.0473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5670 E-12 cm3/molecule-sec
      Half-Life =    18.866 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.564E+004
      Log Koc:  4.879 

 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 = 5.294 (BCF = 1.969e+005)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.411  hours
    Half-Life from Model Lake :      232.3  hours   (9.681 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.274           453          1000       
   Water     0.84            4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.04e+004 hr




                    

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