ChemSpider 2D Image | Methyl 4-[(2-fluorophenyl)amino]-4-oxobutanoate | C11H12FNO3

Methyl 4-[(2-fluorophenyl)amino]-4-oxobutanoate

  • Molecular FormulaC11H12FNO3
  • Average mass225.216 Da
  • Monoisotopic mass225.080124 Da
  • ChemSpider ID1055182

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

4-[(2-Fluorophényl)amino]-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2-fluorophenyl)amino]-4-oxo-, methyl ester [ACD/Index Name]
Methyl 4-[(2-fluorophenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
Methyl-4-[(2-fluorphenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
60751-78-2 [RN]
METHYL 3-[(2-FLUOROPHENYL)CARBAMOYL]PROPANOATE
methyl 3-[N-(2-fluorophenyl)carbamoyl]propanoate
methyl 4-((2-fluorophenyl)amino)-4-oxobutanoate
methyl 4-(2-fluoroanilino)-4-oxobutanoate
MFCD05127998
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01067527 [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: 383.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 186.0±23.7 °C
    Index of Refraction: 1.538
    Molar Refractivity: 56.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.76
    ACD/KOC (pH 5.5): 121.81
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.76
    ACD/KOC (pH 7.4): 121.81
    Polar Surface Area: 55 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 179.7±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-006  (Modified Grain method)
    Subcooled liquid VP: 6.04E-005 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):  7125
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3420 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2147
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6620
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0307
 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):  0.00805 Pa (6.04E-005 mm Hg)
  Log Koa (Koawin est  ): 9.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3994 E-12 cm3/molecule-sec
      Half-Life =     1.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.74
      Log Koc:  1.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.854E+007  hours   (1.606E+006 days)
    Half-Life from Model Lake : 4.204E+008  hours   (1.752E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000309        40.1         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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