ChemSpider 2D Image | Hexafluoro-1,3-butadiene | C4F6

Hexafluoro-1,3-butadiene

  • Molecular FormulaC4F6
  • Average mass162.033 Da
  • Monoisotopic mass161.990417 Da
  • ChemSpider ID62837

More details:

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

1,1,2,3,4,4-Hexafluor-1,3-butadien [German] [ACD/IUPAC Name]
1,1,2,3,4,4-Hexafluoro-1,3-butadiene [ACD/IUPAC Name]
1,1,2,3,4,4-Hexafluoro-1,3-butadiène [French] [ACD/IUPAC Name]
1,1,2,3,4,4-hexafluorobuta-1,3-diene
1,3-Butadiene, 1,1,2,3,4,4-hexafluoro- [ACD/Index Name]
685-63-2 [RN]
Hexafluoro-1,3-butadiene
Hexafluorobuta-1,3-diene
"HEXAFLUOROBUTA-1,3-DIENE"|"HEXAFLUOROBUTA-1,3-DIENE"
211-681-0 [EINECS]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 18.6±35.0 °C at 760 mmHg
Vapour Pressure: 953.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.5±3.0 kJ/mol
Flash Point: -17.2±17.9 °C
Index of Refraction: 1.297
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.66
ACD/KOC (pH 5.5): 282.70
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.66
ACD/KOC (pH 7.4): 282.70
Polar Surface Area: 0 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 11.1±3.0 dyne/cm
Molar Volume: 113.7±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  22.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -150.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -132 deg C
    BP  (exp database):  6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1098
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4623.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  2.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6704
   Biowin2 (Non-Linear Model)     :   0.6699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8411  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3344
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  1.93E+005 Pa (1.45E+003 mm Hg)
  Log Koa (Koawin est  ): -0.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-011 
       Octanol/air (Koa) model:  1.93E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-010 
       Mackay model           :  1.24E-009 
       Octanol/air (Koa) model:  1.54E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0300 E-12 cm3/molecule-sec
      Half-Life =   356.317 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003318 E-17 cm3/molecule-sec
      Half-Life =   345.413 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.01E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  993.5
      Log Koc:  2.997 

 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 = 0.910 (BCF = 8.121)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.83 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.299  hours
    Half-Life from Model Lake :      120.9  hours   (5.038 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.93  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.54  percent
    Total to Air:               99.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.4            4.21e+003    1000       
   Water     43              360          1000       
   Soil      0.492           720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 143 hr

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