ChemSpider 2D Image | Butyl trifluoroacetate | C6H9F3O2

Butyl trifluoroacetate

  • Molecular FormulaC6H9F3O2
  • Average mass170.130 Da
  • Monoisotopic mass170.055466 Da
  • ChemSpider ID21326195

More details:

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

367-64-6 [RN]
Acetic acid, 2,2,2-trifluoro-, butyl ester [ACD/Index Name]
Butyl trifluoroacetate [ACD/IUPAC Name]
Butyl-trifluoracetat [German] [ACD/IUPAC Name]
FXFFVO4 [WLN]
Trifluoroacétate de butyle [French] [ACD/IUPAC Name]
Trifluoroacetic acid butyl ester
[367-64-6] [RN]
1-Butanol, trifluoroacetate
1-Butyl trifluoroacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00039234 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      619 (estimated with error: 89) NIST Spectra mainlib_118881, replib_355981
      654 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 367646; 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
      654.2 (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: 367646; 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
      664.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 367646; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri
      652 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 367646; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
      814 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 367646; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

    • Retention Index (Linear):

      678.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 5.5 K/min; Start T: 50 C; End T: 350 C; CAS no: 367646; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Komarek, K.; Richter, P.; Hoffmann, J., Capillary gas chromatography of n-butyl and isobutyl-, n-amyl and isoamyl polyethylene glycol ethers and their derivatives, J. Chromatogr. A, 800, 1998, 305-315.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 100.7±3.0 °C at 760 mmHg
Vapour Pressure: 36.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.0±3.0 kJ/mol
Flash Point: -3.9±9.3 °C
Index of Refraction: 1.354
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.87
ACD/KOC (pH 5.5): 367.00
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.87
ACD/KOC (pH 7.4): 367.00
Polar Surface Area: 26 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 147.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  718.4
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.790E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -0.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4287
   Biowin2 (Non-Linear Model)     :   0.6998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8259  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7505
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6886
 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):  3.15E+003 Pa (23.6 mm Hg)
  Log Koa (Koawin est  ): 3.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-010 
       Octanol/air (Koa) model:  3.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-008 
       Mackay model           :  7.63E-008 
       Octanol/air (Koa) model:  2.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1427 E-12 cm3/molecule-sec
      Half-Life =     3.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.9
      Log Koc:  1.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.529E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.354  minutes
  Kb Half-Life at pH 7:      13.544  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.042 (BCF = 11.01)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00323 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.567  hours
    Half-Life from Model Lake :      126.5  hours   (5.27 days)

 Removal In Wastewater Treatment:
    Total removal:              56.94  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               55.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.3            81.7         1000       
   Water     46.7            900          1000       
   Soil      27.8            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 178 hr

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