ChemSpider 2D Image | Hexafluoroisobutene | C4H2F6

Hexafluoroisobutene

  • Molecular FormulaC4H2F6
  • Average mass164.049 Da
  • Monoisotopic mass164.006073 Da
  • ChemSpider ID82578

More details:

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

1,1-Bis(trifluoromethyl)ethene
1-Propene, 3,3,3-trifluoro-2-(trifluoromethyl)- [ACD/Index Name]
206-840-6 [EINECS]
3,3,3,4,4,4-Hexafluoroisobutylene
3,3,3-Trifluor-2-(trifluormethyl)-1-propen [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-2-(trifluoromethyl)-1-propene [ACD/IUPAC Name]
3,3,3-Trifluoro-2-(trifluorométhyl)-1-propène [French] [ACD/IUPAC Name]
3,3,3-Trifluoro-2-(trifluoromethyl)prop-1-ene
3,3,3-Trifluoro-2-(trifluoromethyl)propene
382-10-5 [RN]
More...

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

BRN 1769638 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 5.7±8.0 °C at 760 mmHg
Vapour Pressure: 1492.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.4±3.0 kJ/mol
Flash Point: -22.8±10.4 °C
Index of Refraction: 1.275
Molar Refractivity: 21.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.36
ACD/KOC (pH 5.5): 499.73
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.36
ACD/KOC (pH 7.4): 499.73
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 11.2±3.0 dyne/cm
Molar Volume: 122.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -29.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -138.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  160.7
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  2.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3714
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8107  (months      )
   Biowin4 (Primary Survey Model) :   3.0623  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3407
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  5.31E+005 Pa (3.98E+003 mm Hg)
  Log Koa (Koawin est  ): 0.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-012 
       Octanol/air (Koa) model:  7.33E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-010 
       Mackay model           :  4.52E-010 
       Octanol/air (Koa) model:  5.86E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6886 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.323 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.28E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  680.2
      Log Koc:  2.833 

 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 = 1.654 (BCF = 45.07)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.307  hours
    Half-Life from Model Lake :      121.7  hours   (5.069 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.97  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.84  percent
    Total to Air:               97.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.63            8.2          1000       
   Water     87.1            1.44e+003    1000       
   Soil      0.801           2.88e+003    1000       
   Sediment  2.51            1.3e+004     0          
     Persistence Time: 96.2 hr

Click to predict properties on the Chemicalize site


Advertisement