ChemSpider 2D Image | 1,2,3,4,6,7,8,9,10,10-Decachloropentacyclo[,6~.0~3,9~.0~4,8~]decan-5-one | C10Cl10O


  • Molecular FormulaC10Cl10O
  • Average mass490.636 Da
  • Monoisotopic mass485.683441 Da
  • ChemSpider ID21117703

More details:

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

1,2,3,4,6,7,8,9,10,10-Decachloropentacyclo[,6.03,9.04,8]decan-5-one [ACD/IUPAC Name]
1,2,3,4,6,7,8,9,10,10-Décachloropentacyclo[,6.03,9.04,8]décan-5-one [French] [ACD/IUPAC Name]
1,2,3,4,6,7,8,9,10,10-Decachlorpentacyclo[,6.03,9.04,8]decan-5-on [German] [ACD/IUPAC Name]
1,3,4-Metheno-2H-cyclobuta[cd]pentalen-2-one, 1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro- [ACD/Index Name]
1,2,3,5,6,7,8,9,10,10-de cachloropentacyclo[,6).0(3,9).0(5,8)]decano-4-one
Chlordecone [Wiki]
compound 1189

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

CIBA 8514 [DBID]
GC 1189 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 450.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 189.8±29.3 °C
Index of Refraction: 1.737
Molar Refractivity: 86.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7136.99
ACD/KOC (pH 5.5): 19949.72
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7136.99
ACD/KOC (pH 7.4): 19949.72
Polar Surface Area: 17 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 215.6±5.0 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) =  4.22
    Log Kow (Exper. database match) =  5.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-009  (Modified Grain method)
    MP  (exp database):  350 dec deg C
    VP  (exp database):  2.25E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000369 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):  0.01971
       log Kow used: 5.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.7 mg/L (25 deg C)
        Exper. Ref:  KILZER,L ET AL. (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028457 mg/L
    Wat Sol (Exper. database match) =  2.70
       Exper. Ref:  KILZER,L ET AL. (1979)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.38E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (exp database)
  Log Kaw used:  -5.658  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2485
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -1.5484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   0.7306  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0103
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7105
 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):  0.0492 Pa (0.000369 mm Hg)
  Log Koa (Koawin est  ): 11.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-005 
       Octanol/air (Koa) model:  0.0287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0022 
       Mackay model           :  0.00485 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.752E+004
      Log Koc:  4.243 

 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 = 3.466 (BCF = 2922)
       log Kow used: 5.41 (expkow database)

 Volatilization from Water:
    Henry LC:  5.38E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.411E+004  hours   (1004 days)
    Half-Life from Model Lake : 2.632E+005  hours   (1.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0798          1e+005       1000       
   Water     2.29            4.32e+003    1000       
   Soil      71.1            8.64e+003    1000       
   Sediment  26.5            3.89e+004    0          
     Persistence Time: 9.84e+003 hr


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