ChemSpider 2D Image | 1,2-HEXACHLOROBUTADIENE | C4Cl6

1,2-HEXACHLOROBUTADIENE

  • Molecular FormulaC4Cl6
  • Average mass260.761 Da
  • Monoisotopic mass257.813110 Da
  • ChemSpider ID38314

More details:

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

1,1,3,4,4,4-Hexachlor-1,2-butadien [German] [ACD/IUPAC Name]
1,1,3,4,4,4-Hexachloro-1,2-butadiene [ACD/IUPAC Name]
1,1,3,4,4,4-Hexachloro-1,2-butadiène [French] [ACD/IUPAC Name]
1,1,3,4,4,4-Hexachlorobuta-1,2-diene
1,2-Butadiene, 1,1,3,4,4,4-hexachloro- [ACD/Index Name]
1,2-HEXACHLOROBUTADIENE
1,2-BUTADIENE,1,1,3,4,4,4-HEXACHLORO-
56827-79-3 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 244.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 102.8±24.7 °C
Index of Refraction: 1.551
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2781.56
ACD/KOC (pH 5.5): 10162.89
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2781.56
ACD/KOC (pH 7.4): 10162.89
Polar Surface Area: 0 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 154.8±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.244  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.775
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9129 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 :   1.57E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.716E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -1.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2289
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3717  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7144  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0105
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4139
 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):  29.9 Pa (0.224 mm Hg)
  Log Koa (Koawin est  ): 5.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-007 
       Octanol/air (Koa) model:  2.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-006 
       Mackay model           :  8.04E-006 
       Octanol/air (Koa) model:  1.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7742 E-12 cm3/molecule-sec
      Half-Life =    13.815 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000044 E-17 cm3/molecule-sec
      Half-Life = 26126.708 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516
      Log Koc:  2.713 

 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 = 2.965 (BCF = 922.3)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00157 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.25  hours
    Half-Life from Model Lake :      159.9  hours   (6.664 days)

 Removal In Wastewater Treatment:
    Total removal:              75.69  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    62.03  percent
    Total to Air:               13.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            332          1000       
   Water     2.49            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.01            3.89e+004    0          
     Persistence Time: 4.06e+003 hr

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