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

Molecular FormulaC₁₂H₂Cl₈
Average mass429.768 Da
Monoisotopic mass425.766479 Da
ChemSpider ID35205

More details:

Names and Synonyms
Database ID(s)

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

1,1'-Biphenyl, 2,2',3,3',4,5',6,6'-octachloro- [ACD/Index Name]

2,2',3,3',4,5',6,6'-Octachlorbiphenyl [German] [ACD/IUPAC Name]

2,2',3,3',4,5',6,6'-Octachloro-1,1'-biphenyl

2,2',3,3',4,5',6,6'-Octachlorobiphenyl [ACD/IUPAC Name]

2,2',3,3',4,5',6,6'-Octachlorobiphényle [French] [ACD/IUPAC Name]

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

40186-71-8 [RN]

1,1'-Biphenyl, 2,2',3,3',4,4',5,6-octachloro- [ACD/Index Name]

1,1'-Biphenyl, 2,2',3,3',4',5,6,6'-octachloro

1,1'-Biphenyl, octachloro-

More...

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

N731BPT821 [DBID]

PCB 201 [DBID]

PCB 195 [DBID]

UNII:N731BPT821 [DBID]

UNII-N731BPT821 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Miscellaneous

Toxicity:

Gas Chromatography

Retention Index (Kovats):

2806 (estimated with error: 72) NIST Spectra mainlib_334783, replib_80832

Retention Index (Normal Alkane):

Retention Index (Linear):

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.7±0.1 g/cm³
Boiling Point:	419.2±40.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	64.7±3.0 kJ/mol
Flash Point:	204.0±24.7 °C
Index of Refraction:	1.638
Molar Refractivity:	90.0±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	1

ACD/LogP:	7.50
ACD/LogD (pH 5.5):	7.32
ACD/BCF (pH 5.5):	215677.14
ACD/KOC (pH 5.5):	228829.67
ACD/LogD (pH 7.4):	7.32
ACD/BCF (pH 7.4):	215677.14
ACD/KOC (pH 7.4):	228829.67
Polar Surface Area:	0 Å²
Polarizability:	35.7±0.5 10^-24cm³
Surface Tension:	50.6±3.0 dyne/cm
Molar Volume:	250.3±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) =  8.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  4.884e-005
       log Kow used: 8.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.000271 mg/L (25 deg C)
        Exper. Ref:  PATIL,GS (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1049e-005 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 :   3.76E-005  atm-m3/mole
   Group Method:   1.17E-004  atm-m3/mole
   Exper Database: 1.70E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.323E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.91  (KowWin est)
  Log Kaw used:  -3.158  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9164
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9050  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5006
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5730
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0703 E-12 cm3/molecule-sec
      Half-Life =   152.135 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.49E+005
      Log Koc:  5.543 

 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 = 2.809 (BCF = 644.5)
       log Kow used: 8.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      73.51  hours   (3.063 days)
    Half-Life from Model Lake :      975.8  hours   (40.66 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           3.65e+003    1000       
   Water     0.645           4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  51.5            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

Click to predict properties on the Chemicalize site

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

More details:

Toxicity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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