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ChemSpider 2D Image | hexachlorocyclohexa-2,5-dien-1-one | C6Cl6O

hexachlorocyclohexa-2,5-dien-1-one

  • Molecular FormulaC6Cl6O
  • Average mass300.782 Da
  • Monoisotopic mass297.808044 Da
  • ChemSpider ID62251

More details:

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

2,3,4,4,5,6-Hexachlor-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,3,4,4,5,6-Hexachloro-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2,3,4,4,5,6-Hexachloro-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,3,4,4,5,6-Hexachloro-2,5-cyclohexadienone
2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one
2,5-Cyclohexadien-1-one, 2,3,4,4,5,6-hexachloro- [ACD/Index Name]
599-52-0 [RN]
Hexachloro-2,5-cyclohexadien-1-one
Hexachloro-2,5-cyclohexadienone
hexachlorocyclohexa-2,5-dien-1-one [Wiki]
More...

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

AI3-00152 [DBID]
AIDS017900 [DBID]
AIDS-017900 [DBID]
BRN 2055056 [DBID]
NSC 2131 [DBID]
NSC 2868 [DBID]
NSC2131 [DBID]
NSC2868 [DBID]
USAF DO-65 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 318.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 134.0±28.5 °C
Index of Refraction: 1.603
Molar Refractivity: 55.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1707.18
ACD/KOC (pH 5.5): 7165.78
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1707.18
ACD/KOC (pH 7.4): 7165.78
Polar Surface Area: 17 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 162.5±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000266  (Modified Grain method)
    Subcooled liquid VP: 0.0015 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):  16.56
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5503 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.357E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -4.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2411
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6345  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0220
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5807 E-12 cm3/molecule-sec
      Half-Life =     4.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.007157 E-17 cm3/molecule-sec
      Half-Life =   160.119 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.3
      Log Koc:  2.458 

 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 = 1.884 (BCF = 76.49)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2724  hours   (113.5 days)
    Half-Life from Model Lake : 2.986E+004  hours   (1244 days)

 Removal In Wastewater Treatment:
    Total removal:              10.24  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.283           97           1000       
   Water     6.96            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.513           3.89e+004    0          
     Persistence Time: 4.92e+003 hr

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