ChemSpider 2D Image | ethyl perfluoropropionate | C5H5F5O2

ethyl perfluoropropionate

  • Molecular FormulaC5H5F5O2
  • Average mass192.084 Da
  • Monoisotopic mass192.020966 Da
  • ChemSpider ID61245

More details:






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

207-043-6 [EINECS]
426-65-3 [RN]
ethyl 2,2,3,3,3-pentafluoropropanoate
Ethyl pentafluoropropanoate [ACD/IUPAC Name]
Ethyl pentafluoropropionate
ethyl perfluoropropionate
Ethyl-pentafluorpropanoat [German] [ACD/IUPAC Name]
Pentafluoropropanoate d'éthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2,3,3,3-pentafluoro-, ethyl ester [ACD/Index Name]
Propanoic acid, pentafluoro-, ethyl ester
More...

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

MFCD00000431 [DBID]
290920_ALDRICH [DBID]
ZINC01847426 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar L01782
      16-23-26-33-37 Alfa Aesar L01782
      26-37 Alfa Aesar H32441
      3 Alfa Aesar L01782
      36/38 Alfa Aesar H32441
      Danger Alfa Aesar L01782
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L01782
      FLAMMABLE Alfa Aesar L01782
      H225-H315-H319-H335 Alfa Aesar L01782
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L01782
      WARNING: Irritates skin and eyes Alfa Aesar H32441
  • Gas Chromatography
    • Retention Index (Kovats):

      381 (estimated with error: 89) NIST Spectra mainlib_235984, replib_355959, replib_76387
      510 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 426653; Active phase: OV-101; Data type: Kovats RI; Authors: Promyshlennikova, E.P.; Kirichenko, V.E.; Pashkevich, K.I.; Grigor'eva, D.N.; Golovnya, R.V., Influence of the stationary phase nature on the retention of polyfluorinated carboxylic acid esters, Zh. Anal. Khim., 47, 1992, 1070-1075.) NIST Spectra nist ri
      510.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 426653; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Promyshlennikova, E.P.; Kirichenko, V.E.; Pashkevich, K.I.; Grigor'eva, D.N.; Golovnya, R.V., Capillary chromatography of polyfluorinated carboxylic esters, Izv. Akad. Nauk SSSR Ser. Khim., 8, 1991, 1541-1545, In original 1740-1745.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 75.5±0.0 °C at 760 mmHg
Vapour Pressure: 104.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 1.7±0.0 °C
Index of Refraction: 1.315
Molar Refractivity: 27.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.49
ACD/KOC (pH 5.5): 343.47
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.49
ACD/KOC (pH 7.4): 343.47
Polar Surface Area: 26 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 18.3±3.0 dyne/cm
Molar Volume: 141.9±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) =  2.25
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  65.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  52.2  (Modified Grain method)
    MP  (exp database):  75.5 deg C
    Subcooled liquid VP: 157 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  742.4
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -0.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1259
   Biowin2 (Non-Linear Model)     :   0.0460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1898  (months      )
   Biowin4 (Primary Survey Model) :   3.3717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6888
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6201
 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):  2.09E+004 Pa (157 mm Hg)
  Log Koa (Koawin est  ): 2.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-010 
       Octanol/air (Koa) model:  8.22E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-009 
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  6.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9145 E-12 cm3/molecule-sec
      Half-Life =    11.696 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.8
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.439E+003  L/mol-sec
  Kb Half-Life at pH 8:       8.025  minutes
  Kb Half-Life at pH 7:       1.337  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00963 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.499  hours
    Half-Life from Model Lake :      132.6  hours   (5.523 days)

 Removal In Wastewater Treatment:
    Total removal:              79.16  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.92  percent
    Total to Air:               78.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41              281          1000       
   Water     50.5            1.44e+003    1000       
   Soil      8.26            2.88e+003    1000       
   Sediment  0.233           1.3e+004     0          
     Persistence Time: 170 hr




                    

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