ChemSpider 2D Image | (E)-1,2,3,3,3-Pentafluoropropene | C3HF5

(E)-1,2,3,3,3-Pentafluoropropene

  • Molecular FormulaC3HF5
  • Average mass132.032 Da
  • Monoisotopic mass131.999847 Da
  • ChemSpider ID4887279

  • Double-bond stereo - Double-bond stereo

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

(E)-1,2,3,3,3-Pentafluoropropene
(1E)-1,2,3,3,3-Pentafluor-1-propen [German] [ACD/IUPAC Name]
(1E)-1,2,3,3,3-Pentafluoro-1-propene [ACD/IUPAC Name]
(1E)-1,2,3,3,3-Pentafluoro-1-propène [French] [ACD/IUPAC Name]
(1E)-1,2,3,3,3-Pentafluoropropene
1,2,3,3,3-Pentafluoropropene [Wiki]
1-Propene, 1,2,3,3,3-pentafluoro-, (1E)- [ACD/Index Name]
FXFFYFU1F &&E Form [WLN]
(1E)-1,2,3,3,3-Pentafluoroprop-1-ene
(1E)-1,2,3,3,3-Pentafluoroprop-1-ene; E-HFC-1225ye
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02262202 [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: -14.7±8.0 °C at 760 mmHg
    Vapour Pressure: 2958.7±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 22.7±3.0 kJ/mol
    Flash Point: -37.9±5.3 °C
    Index of Refraction: 1.268
    Molar Refractivity: 16.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.53
    ACD/KOC (pH 5.5): 187.76
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.53
    ACD/KOC (pH 7.4): 187.76
    Polar Surface Area: 0 Å2
    Polarizability: 6.6±0.5 10-24cm3
    Surface Tension: 10.4±3.0 dyne/cm
    Molar Volume: 98.8±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -21.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -144.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1546
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1007.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.540E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  2.057  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1643
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4124
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7626
 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):  4.33E+005 Pa (3.25E+003 mm Hg)
  Log Koa (Koawin est  ): 0.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-012 
       Octanol/air (Koa) model:  2.53E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.5E-010 
       Mackay model           :  5.54E-010 
       Octanol/air (Koa) model:  2.02E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9125 E-12 cm3/molecule-sec
      Half-Life =     3.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.069 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): 4.02E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.3
      Log Koc:  2.475 

 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 = 0.893 (BCF = 7.808)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.79 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.173  hours
    Half-Life from Model Lake :      109.1  hours   (4.548 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.91  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.52  percent
    Total to Air:               99.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37              80.9         1000       
   Water     62.2            900          1000       
   Soil      0.568           1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 126 hr

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