ChemSpider 2D Image | Methyl heptafluorobutanoate | C5H3F7O2

Methyl heptafluorobutanoate

  • Molecular FormulaC5H3F7O2
  • Average mass228.065 Da
  • Monoisotopic mass228.002121 Da
  • ChemSpider ID61060

More details:






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

356-24-1 [RN]
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, methyl ester [ACD/Index Name]
Butanoic acid, heptafluoro-, methyl ester
Butyric acid, heptafluoro-, methyl ester
Heptafluorobutanoate de méthyle [French] [ACD/IUPAC Name]
Heptafluorobutyric acid methyl ester
Methyl heptafluorobutanoate [ACD/IUPAC Name]
Methyl-heptafluorbutanoat [German] [ACD/IUPAC Name]
[356-24-1]
2,2,3,3,4,4,4-Heptafluoro-butyric acid methyl ester
More...

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

282294_ALDRICH [DBID]
MFCD00000433 [DBID]
ZINC01847517 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      242 (estimated with error: 89) NIST Spectra mainlib_279850
      483 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 356241; 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
      482.6 (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: 356241; 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

Density: 1.5±0.1 g/cm3
Boiling Point: 80.0±0.0 °C at 760 mmHg
Vapour Pressure: 87.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: -3.9±20.8 °C
Index of Refraction: 1.294
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.70
ACD/KOC (pH 5.5): 711.14
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.70
ACD/KOC (pH 7.4): 711.14
Polar Surface Area: 26 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 16.4±3.0 dyne/cm
Molar Volume: 152.8±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  53.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  87.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -86 deg C
    BP  (exp database):  80 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  147.9
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  0.192  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0751
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8982  (months      )
   Biowin4 (Primary Survey Model) :   3.1664  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6347
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2599
 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):  1.13E+004 Pa (84.4 mm Hg)
  Log Koa (Koawin est  ): 2.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-010 
       Octanol/air (Koa) model:  8.28E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.63E-009 
       Mackay model           :  2.13E-008 
       Octanol/air (Koa) model:  6.62E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1088 E-12 cm3/molecule-sec
      Half-Life =    98.309 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.6
      Log Koc:  2.495 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.740E+003  L/mol-sec
  Kb Half-Life at pH 8:       6.638  minutes
  Kb Half-Life at pH 7:       1.106  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.395 (BCF = 24.84)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0381 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.564  hours
    Half-Life from Model Lake :      143.7  hours   (5.987 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               92.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.4            2.36e+003    1000       
   Water     46.2            1.44e+003    1000       
   Soil      6.75            2.88e+003    1000       
   Sediment  0.616           1.3e+004     0          
     Persistence Time: 182 hr




                    

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