ChemSpider 2D Image | 2,2,3,4,5,5-HEXACHLORO-3-HEXENE | C6H6Cl6

2,2,3,4,5,5-HEXACHLORO-3-HEXENE

  • Molecular FormulaC6H6Cl6
  • Average mass290.830 Da
  • Monoisotopic mass287.860077 Da
  • ChemSpider ID2298318
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-2,2,3,4,5,5-Hexachlor-3-hexen [German] [ACD/IUPAC Name]
(3E)-2,2,3,4,5,5-Hexachloro-3-hexene [ACD/IUPAC Name]
(3E)-2,2,3,4,5,5-Hexachloro-3-hexène [French] [ACD/IUPAC Name]
2,2,3,4,5,5-HEXACHLORO-3-HEXENE
3-Hexene, 2,2,3,4,5,5-hexachloro-, (3E)- [ACD/Index Name]
3-HEXENE,2,2,3,4,5,5-HEXACHLORO-
83682-31-9 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 277.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 117.1±23.3 °C
Index of Refraction: 1.532
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8328.77
ACD/KOC (pH 5.5): 22281.39
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8328.77
ACD/KOC (pH 7.4): 22281.39
Polar Surface Area: 0 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 189.2±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0816  (Modified Grain method)
    Subcooled liquid VP: 0.0854 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):  0.06247
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82347 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 :   2.13E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.999E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -1.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4271
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0931  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5176  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0105
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0795
 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):  11.4 Pa (0.0854 mm Hg)
  Log Koa (Koawin est  ): 7.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-007 
       Octanol/air (Koa) model:  5.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.52E-006 
       Mackay model           :  2.11E-005 
       Octanol/air (Koa) model:  0.00041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8699 E-12 cm3/molecule-sec
      Half-Life =     3.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2074
      Log Koc:  3.317 

 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 = 4.121 (BCF = 1.321e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00213 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.209  hours
    Half-Life from Model Lake :      167.1  hours   (6.962 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.49  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           88.4         1000       
   Water     1.08            4.32e+003    1000       
   Soil      51.2            8.64e+003    1000       
   Sediment  47.4            3.89e+004    0          
     Persistence Time: 8.07e+003 hr




                    

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