ChemSpider 2D Image | ETFAA | C6H7F3O3

ETFAA

  • Molecular FormulaC6H7F3O3
  • Average mass184.113 Da
  • Monoisotopic mass184.034729 Da
  • ChemSpider ID61110

More details:

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

206-750-7 [EINECS]
372-31-6 [RN]
4,4,4-Trifluoro-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester
Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester [ACD/Index Name]
ETFAA
Ethyl (trifluoroacetyl)acetate
Ethyl 3-oxo-4,4,4-trifluorobutyrate
Ethyl 4,4,4-trifluoro-3-oxobutanoate [ACD/IUPAC Name]
Ethyl 4,4,4-trifluoroacetoacetate
More...

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

MFCD00000424 [DBID]
91670_FLUKA [DBID]
AI3-52657 [DBID]
E50205_ALDRICH [DBID]
NSC 42739 [DBID]
NSC42739 [DBID]
NSC49750 [DBID]
ZINC01675532 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 129.5±0.0 °C at 760 mmHg
Vapour Pressure: 10.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 28.9±0.0 °C
Index of Refraction: 1.363
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 109.30
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 76.53
Polar Surface Area: 43 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 144.6±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  133 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.462e+004
       log Kow used: 0.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8000 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16818 mg/L
    Wat Sol (Exper. database match) =  8000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.116E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3205
   Biowin2 (Non-Linear Model)     :   0.1613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7772
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5885
 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):  1.08E+003 Pa (8.07 mm Hg)
  Log Koa (Koawin est  ): 4.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-009 
       Octanol/air (Koa) model:  7.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  6.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6935 E-12 cm3/molecule-sec
      Half-Life =     6.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      647.3  hours   (26.97 days)
    Half-Life from Model Lake :       7175  hours   (299 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.57            152          1000       
   Water     51.3            900          1000       
   Soil      45              1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 624 hr

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