ChemSpider 2D Image | Methyl 4,4,4-trifluoro-3-oxobutanoate | C5H5F3O3

Methyl 4,4,4-trifluoro-3-oxobutanoate

  • Molecular FormulaC5H5F3O3
  • Average mass170.087 Da
  • Monoisotopic mass170.019073 Da
  • ChemSpider ID478706

More details:

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

4,4,4-Trifluoro-3-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
83643-84-9 [RN]
Butanoic acid, 4,4,4-trifluoro-3-oxo-, methyl ester [ACD/Index Name]
Methyl 4,4,4-trifluoro-3-oxobutanoate [ACD/IUPAC Name]
Methyl-4,4,4-trifluor-3-oxobutanoat [German] [ACD/IUPAC Name]
Methyl-4,4,4-trifluoro-3-oxobutanoate
[488711-09-7] [RN]
[83643-84-9] [RN]
1,1'-(9-Ethyl-9H-carbazole-3,6-diyl)bis(3-phenylprop-2-en-1-one)
2,2-Bis(3-amino-4-hydroxyphenyl)hexafluoropropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00041004 [DBID]
ZINC02168480 [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: 117.4±35.0 °C at 760 mmHg
Vapour Pressure: 17.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 25.1±20.8 °C
Index of Refraction: 1.349
Molar Refractivity: 27.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 72.47
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 50.48
Polar Surface Area: 43 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 128.1±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.063e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -4.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3272
   Biowin2 (Non-Linear Model)     :   0.1901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7696
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5625
 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):  1.15E+003 Pa (8.66 mm Hg)
  Log Koa (Koawin est  ): 4.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-009 
       Octanol/air (Koa) model:  3.39E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.38E-008 
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  2.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2494 E-12 cm3/molecule-sec
      Half-Life =    42.878 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-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 :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      823.3  hours   (34.3 days)
    Half-Life from Model Lake :       9090  hours   (378.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.17            1.03e+003    1000       
   Water     50.9            900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  0.0981          8.1e+003     0          
     Persistence Time: 659 hr

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