ChemSpider 2D Image | hexachlorofulvene | C6Cl6

hexachlorofulvene

  • Molecular FormulaC6Cl6
  • Average mass284.782 Da
  • Monoisotopic mass281.813110 Da
  • ChemSpider ID67543

More details:

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

1,2,3,4-Tetrachlor-5-(dichlormethylen)-1,3-cyclopentadien [German] [ACD/IUPAC Name]
1,2,3,4-Tetrachloro-5-(dichloromethylene)-1,3-cyclopentadiene [ACD/IUPAC Name]
1,2,3,4-Tétrachloro-5-(dichlorométhylène)-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
1,2,3,4-Tetrachloro-5-(dichloromethylene)cyclopenta-1,3-diene
1,2,3,4-tetrachloro-5-(dichloromethylidene)cyclopenta-1,3-diene
1,3-Cyclopentadiene, 1,2,3,4-tetrachloro-5-(dichloromethylene)- [ACD/Index Name]
hexachlorofulvene
Hexachloropentafulvene
1,3-Cyclopentadiene, 1,2,3, 4-tetrachloro-5- (dichloromethylene)-
1,3-Cyclopentadiene, 1,2,3,4-tetrachloro-5-(dichloromethylene)- (8CI)(9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 40478 [DBID]
NSC40478 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 89.0±40.0 °C at 760 mmHg
Vapour Pressure: 67.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.5±3.0 kJ/mol
Flash Point: -16.7±24.7 °C
Index of Refraction: 1.615
Molar Refractivity: 55.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1283.48
ACD/KOC (pH 5.5): 5842.30
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1283.48
ACD/KOC (pH 7.4): 5842.30
Polar Surface Area: 0 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 158.0±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00788  (Modified Grain method)
    Subcooled liquid VP: 0.0181 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):  0.3116
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.476E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -0.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0564
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5308  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1286
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7481
 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):  2.41 Pa (0.0181 mm Hg)
  Log Koa (Koawin est  ): 6.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  2.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-005 
       Mackay model           :  9.94E-005 
       Octanol/air (Koa) model:  2.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9229 E-12 cm3/molecule-sec
      Half-Life =     2.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005947 E-17 cm3/molecule-sec
      Half-Life =   192.696 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1667
      Log Koc:  3.222 

 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 = 3.523 (BCF = 3334)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.00682 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.867  hours
    Half-Life from Model Lake :      161.9  hours   (6.744 days)

 Removal In Wastewater Treatment:
    Total removal:              91.23  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    78.67  percent
    Total to Air:               11.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.526           64.5         1000       
   Water     1.81            4.32e+003    1000       
   Soil      73.7            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 5.04e+003 hr

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