ChemSpider 2D Image | Isopropyl trifluoroacetate | C5H7F3O2

Isopropyl trifluoroacetate

  • Molecular FormulaC5H7F3O2
  • Average mass156.103 Da
  • Monoisotopic mass156.039810 Da
  • ChemSpider ID71331

More details:

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

206-922-1 [EINECS]
400-38-4 [RN]
Acetic acid, 2,2,2-trifluoro-, 1-methylethyl ester [ACD/Index Name]
Acetic acid, trifluoro-, 1-methylethyl ester
FXFFVOY1&1 [WLN]
Isopropyl trifluoroacetate [ACD/IUPAC Name]
Isopropyl-trifluoracetat [German] [ACD/IUPAC Name]
propan-2-yl 2,2,2-trifluoroacetate
Trifluoroacétate d'isopropyle [French] [ACD/IUPAC Name]
Trifluoroacetic acid isopropyl ester
More...

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

374083_ALDRICH [DBID]
MFCD00013566 [DBID]
ZINC02560391 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar A17322
      11-34 Alfa Aesar A17322
      3 Alfa Aesar A17322
      9-16-20-23-26-33-36/37/39-45 Alfa Aesar A17322
      Danger Alfa Aesar A17322
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A17322
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17322
      H225-H314 Alfa Aesar A17322
      Nov-34 Alfa Aesar A17322
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A17322
  • Gas Chromatography

    • Retention Index (Kovats):

      456 (estimated with error: 89) NIST Spectra mainlib_342320, replib_245805
      528.8 (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: 400384; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 74.5±35.0 °C at 760 mmHg
Vapour Pressure: 109.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: -8.9±0.0 °C
Index of Refraction: 1.338
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.28
ACD/KOC (pH 5.5): 171.49
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.28
ACD/KOC (pH 7.4): 171.49
Polar Surface Area: 26 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 19.7±3.0 dyne/cm
Molar Volume: 131.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  130  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2531
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2097.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -1.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3270
   Biowin2 (Non-Linear Model)     :   0.3104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5937
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6829
 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):  1.69E+004 Pa (127 mm Hg)
  Log Koa (Koawin est  ): 2.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-010 
       Octanol/air (Koa) model:  1.24E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-009 
       Mackay model           :  1.42E-008 
       Octanol/air (Koa) model:  9.91E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0330 E-12 cm3/molecule-sec
      Half-Life =    10.355 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.76
      Log Koc:  1.621 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.554E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.529  minutes
  Kb Half-Life at pH 7:      15.291  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.607 (BCF = 4.046)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00243 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.576  hours
    Half-Life from Model Lake :        122  hours   (5.082 days)

 Removal In Wastewater Treatment:
    Total removal:              50.11  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.17  percent
    Total to Air:               48.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.1            248          1000       
   Water     48.2            900          1000       
   Soil      14.6            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 177 hr

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