ChemSpider 2D Image | A6TZK6X11X | C4H5F3O2

A6TZK6X11X

  • Molecular FormulaC4H5F3O2
  • Average mass142.077 Da
  • Monoisotopic mass142.024170 Da
  • ChemSpider ID9411

More details:






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

206-851-6 [EINECS]
383-63-1 [RN]
A6TZK6X11X
Acetic acid, 2,2,2-trifluoro-, ethyl ester [ACD/Index Name]
Acetic acid, trifluoro-, ethyl ester
Ethyl 2,2,2-trifluoroacetate
Ethyl trifluoroacetate [ACD/IUPAC Name]
Ethyl trifluoroethanoate
Ethyl-trifluoracetat [German] [ACD/IUPAC Name]
Trifluoroacétate d'éthyle [French] [ACD/IUPAC Name]
More...

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

91710_FLUKA [DBID]
AI3-52221 [DBID]
E50000_ALDRICH [DBID]
MFCD00000419 [DBID]
NSC 220215 [DBID]
NSC220215 [DBID]
ZINC01755719 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar A11520
      11-34 Alfa Aesar A11520
      16-26-33-36/37/39-45 Alfa Aesar A11520
      3 Alfa Aesar A11520
      Danger Alfa Aesar A11520
      DANGER: FLAMMABLE, burns skin and eyes Alfa Aesar A11520
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A11520
      Flammable/Corrosive/Moisture Sensitive/Store under Argon SynQuest 15493, 2123-3-07
      H225-H314 Alfa Aesar A11520
      Nov-34 Alfa Aesar A11520
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A11520
      R11,R18,R34,R41 SynQuest 15493, 2123-3-07
      S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 15493, 2123-3-07
  • Gas Chromatography
    • Retention Index (Kovats):

      420 (estimated with error: 89) NIST Spectra mainlib_3959, replib_163742, replib_229024, replib_288937
      474 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 383631; 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
      473.8 (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: 383631; 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
    • Retention Index (Normal Alkane):

      525.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 383631; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 61.5±3.0 °C at 760 mmHg
Vapour Pressure: 185.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±3.0 kJ/mol
Flash Point: -1.1±0.0 °C
Index of Refraction: 1.322
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.54
ACD/KOC (pH 5.5): 102.77
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.54
ACD/KOC (pH 7.4): 102.77
Polar Surface Area: 26 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 19.2±3.0 dyne/cm
Molar Volume: 114.4±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) =  1.28
    Log Kow (Exper. database match) =  1.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  60.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  189  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  61 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8063
       log Kow used: 1.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3922.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.382E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (exp database)
  Log Kaw used:  -1.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3337
   Biowin2 (Non-Linear Model)     :   0.3546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7352
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9544
 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):  2.48E+004 Pa (186 mm Hg)
  Log Koa (Koawin est  ): 2.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-010 
       Octanol/air (Koa) model:  4.97E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-009 
       Mackay model           :  9.68E-009 
       Octanol/air (Koa) model:  3.97E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5035 E-12 cm3/molecule-sec
      Half-Life =    21.242 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.01
      Log Koc:  1.432 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.005E+004  L/mol-sec
  Kb Half-Life at pH 8:       1.149  minutes
  Kb Half-Life at pH 7:      11.493  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.209 (BCF = 1.617)
       log Kow used: 1.18 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.598  hours
    Half-Life from Model Lake :      117.4  hours   (4.891 days)

 Removal In Wastewater Treatment:
    Total removal:              43.48  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.16  percent
    Total to Air:               42.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40.7            510          1000       
   Water     48.4            900          1000       
   Soil      10.8            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 181 hr




                    

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