ChemSpider 2D Image | Ethyl 4-[(3-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate | C14H13FN2O4

Ethyl 4-[(3-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate

  • Molecular FormulaC14H13FN2O4
  • Average mass292.262 Da
  • Monoisotopic mass292.085938 Da
  • ChemSpider ID2054758

More details:

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

3-Isoxazolecarboxylic acid, 4-[[(3-fluorophenyl)amino]carbonyl]-5-methyl-, ethyl ester [ACD/Index Name]
4-[(3-Fluorophényl)carbamoyl]-5-méthyl-1,2-oxazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(3-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-[(3-fluorphenyl)carbamoyl]-5-methyl-1,2-oxazol-3-carboxylat [German] [ACD/IUPAC Name]
338792-89-5 [RN]
ethyl 4-[(3-fluoroanilino)carbonyl]-5-methyl-3-isoxazolecarboxylate
Ethyl 4[(3-Fluoroanilino)Carbonyl]-5-methyl-3-isoxazolecarboxylate
Ethyl 4-[(3-fluoroanilino)carbonyl]-5-methylisoxazole-3-carboxylate
MFCD00664783 [MDL number]

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

MLS000325896 [DBID]
SMR000170057 [DBID]
ZINC00169632 [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: 385.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 186.9±27.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 72.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.08
    ACD/KOC (pH 5.5): 407.30
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.05
    ACD/KOC (pH 7.4): 406.90
    Polar Surface Area: 81 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 219.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  269.1
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.159E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2374
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1575  (months      )
   Biowin4 (Primary Survey Model) :   3.8054  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4545
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3670
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 13.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  4.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4509 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  465.1
      Log Koc:  2.668 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.837 (BCF = 6.863)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.049E+009  hours   (2.937E+008 days)
    Half-Life from Model Lake :  7.69E+010  hours   (3.204E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       1.92e-006       9.71         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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