ChemSpider 2D Image | Ethyl perfluoroheptanoate | C9H5F13O2

Ethyl perfluoroheptanoate

  • Molecular FormulaC9H5F13O2
  • Average mass392.114 Da
  • Monoisotopic mass392.008209 Da
  • ChemSpider ID458968

More details:

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

2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-heptanoic acid ethyl ester
255-362-4 [EINECS]
41430-70-0 [RN]
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
Ethyl perfluoroheptanoate
Ethyl tridecafluoroheptanoate [ACD/IUPAC Name]
Ethyl-tridecafluorheptanoat [German] [ACD/IUPAC Name]
Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-, ethyl ester [ACD/Index Name]
Tridécafluoroheptanoate d'éthyle [French] [ACD/IUPAC Name]
6-Iodo-3,4-dihydro-2H-naphthalen-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00039242 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      724 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 41430700; 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
      723.8 (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: 41430700; 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: 1.6±0.1 g/cm3
Boiling Point: 155.6±35.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 47.2±20.8 °C
Index of Refraction: 1.303
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5806.90
ACD/KOC (pH 5.5): 17211.68
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5806.90
ACD/KOC (pH 7.4): 17211.68
Polar Surface Area: 26 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 16.7±3.0 dyne/cm
Molar Volume: 251.7±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02073
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  2.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7050
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8993  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4694  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5032
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7168
 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):  612 Pa (4.59 mm Hg)
  Log Koa (Koawin est  ): 3.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-009 
       Octanol/air (Koa) model:  1.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-007 
       Mackay model           :  3.92E-007 
       Octanol/air (Koa) model:  8.42E-008 

 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): 2.85E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.685E+004
      Log Koc:  4.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.644E+003  L/mol-sec
  Kb Half-Life at pH 8:       7.028  minutes
  Kb Half-Life at pH 7:       1.171  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.005 (BCF = 1.012e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.35 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.021  hours
    Half-Life from Model Lake :      188.1  hours   (7.837 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.93  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.07  percent
    Total to Air:               40.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             281          1000       
   Water     2.49            4.32e+003    1000       
   Soil      4.01            8.64e+003    1000       
   Sediment  91.7            3.89e+004    0          
     Persistence Time: 3.43e+003 hr

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