ChemSpider 2D Image | Hexachlorobutane | C4H4Cl6

Hexachlorobutane

  • Molecular FormulaC4H4Cl6
  • Average mass264.793 Da
  • Monoisotopic mass261.844421 Da
  • ChemSpider ID19959368

More details:

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

1,1,1,2,2,3-Hexachlorbutan [German] [ACD/IUPAC Name]
1,1,1,2,2,3-Hexachlorobutane [ACD/IUPAC Name]
1,1,1,2,2,3-Hexachlorobutane [French] [ACD/IUPAC Name]
Butane, 1,1,1,2,2,3-hexachloro- [ACD/Index Name]
Hexachlorobutane
26523-63-7 [RN]
Butane, hexachloro-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 230.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 89.6±15.8 °C
Index of Refraction: 1.519
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1389.29
ACD/KOC (pH 5.5): 6183.16
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1389.29
ACD/KOC (pH 7.4): 6183.16
Polar Surface Area: 0 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 163.3±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.457  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.173
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -1.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4147
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1507  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5552  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0159
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1657
 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):  55.6 Pa (0.417 mm Hg)
  Log Koa (Koawin est  ): 6.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-008 
       Octanol/air (Koa) model:  1.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-006 
       Mackay model           :  4.32E-006 
       Octanol/air (Koa) model:  0.000127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2333 E-12 cm3/molecule-sec
      Half-Life =    45.854 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  713.2
      Log Koc:  2.853 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.780E-007  L/mol-sec
  Kb Half-Life at pH 8: 2.246E+004  years  
  Kb Half-Life at pH 7: 2.246E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.106 (BCF = 1278)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000329 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.556  hours
    Half-Life from Model Lake :      186.1  hours   (7.756 days)

 Removal In Wastewater Treatment:
    Total removal:              76.95  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    73.51  percent
    Total to Air:                2.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.988           1.1e+003     1000       
   Water     2.69            4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  11.4            3.89e+004    0          
     Persistence Time: 4.79e+003 hr

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