ChemSpider 2D Image | 1,1,3,3,3-Pentafluoro-2-(fluoromethyl)-1-propene | C4H2F6

1,1,3,3,3-Pentafluoro-2-(fluoromethyl)-1-propene

  • Molecular FormulaC4H2F6
  • Average mass164.049 Da
  • Monoisotopic mass164.006073 Da
  • ChemSpider ID9655443

More details:






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

1,1,3,3,3-Pentafluor-2-(fluormethyl)-1-propen [German] [ACD/IUPAC Name]
1,1,3,3,3-Pentafluoro-2-(fluoromethyl)-1-propene [ACD/IUPAC Name]
1,1,3,3,3-Pentafluoro-2-(fluorométhyl)-1-propène [French] [ACD/IUPAC Name]
1,1,3,3,3-pentafluoro-2-(fluoromethyl)prop-1-ene
1-Propene, 1,1,3,3,3-pentafluoro-2-(fluoromethyl)- [ACD/Index Name]
1-Propene,3,3,3-trifluoro-2-(trifluoromethyl)-
382-10-5 [RN]
Hexafluoroisobutene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 25.7±8.0 °C at 760 mmHg
Vapour Pressure: 742.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.1±3.0 kJ/mol
Flash Point: -14.1±10.4 °C
Index of Refraction: 1.282
Molar Refractivity: 21.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.62
ACD/KOC (pH 5.5): 271.32
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.62
ACD/KOC (pH 7.4): 271.32
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 11.7±3.0 dyne/cm
Molar Volume: 120.5±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  1.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -138.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  430.2
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  252.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.813E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  2.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1490
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3778
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  2.2E+005 Pa (1.65E+003 mm Hg)
  Log Koa (Koawin est  ): 0.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-011 
       Octanol/air (Koa) model:  2.51E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-010 
       Mackay model           :  1.09E-009 
       Octanol/air (Koa) model:  2E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8897 E-12 cm3/molecule-sec
      Half-Life =     3.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.92E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  909.6
      Log Koc:  2.959 

 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 = 1.268 (BCF = 18.55)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.7 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:     1.09  percent
    Total to Air:               98.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.9            81.5         1000       
   Water     61.9            900          1000       
   Soil      0.561           1.8e+003     1000       
   Sediment  0.567           8.1e+003     0          
     Persistence Time: 126 hr




                    

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