ChemSpider 2D Image | ethyl 3-oxo-3-(2-(trifluoromethoxy)phenyl)propanoate | C12H11F3O4

ethyl 3-oxo-3-(2-(trifluoromethoxy)phenyl)propanoate

  • Molecular FormulaC12H11F3O4
  • Average mass276.208 Da
  • Monoisotopic mass276.060944 Da
  • ChemSpider ID8835407

More details:

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

3-Oxo-3-[2-(trifluorométhoxy)phényl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-oxo-2-(trifluoromethoxy)-, ethyl ester [ACD/Index Name]
ethyl 3-oxo-3-(2-(trifluoromethoxy)phenyl)propanoate
Ethyl 3-oxo-3-[2-(trifluoromethoxy)phenyl]propanoate [ACD/IUPAC Name]
Ethyl-3-oxo-3-[2-(trifluormethoxy)phenyl]propanoat [German] [ACD/IUPAC Name]
334778-38-0 [RN]
3-oxo-3-[2-(trifluoromethoxy)phenyl]propanoic acid ethyl ester
AB45619
AGN-PC-0N8DDA
AKOS005063992
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 276.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 117.4±20.8 °C
Index of Refraction: 1.463
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.38
ACD/KOC (pH 5.5): 738.55
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.08
ACD/KOC (pH 7.4): 735.52
Polar Surface Area: 53 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 214.4±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000471  (Modified Grain method)
    Subcooled liquid VP: 0.00155 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.21
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4085
   Biowin2 (Non-Linear Model)     :   0.3300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1354  (months      )
   Biowin4 (Primary Survey Model) :   3.4587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7314
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3847
 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):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 8.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  0.000234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.0184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4817 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.7
      Log Koc:  2.120 

 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 = 0.579 (BCF = 3.793)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.757E+004  hours   (2816 days)
    Half-Life from Model Lake : 7.373E+005  hours   (3.072E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0625          11.9         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.189           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement