ChemSpider 2D Image | ethyl 2-(4-fluoroanilino)acetate | C10H12FNO2

ethyl 2-(4-fluoroanilino)acetate

  • Molecular FormulaC10H12FNO2
  • Average mass197.206 Da
  • Monoisotopic mass197.085205 Da
  • ChemSpider ID620780

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

2521-99-5 [RN]
ethyl [(4-fluorophenyl)amino]acetate
Ethyl 2-((4-fluorophenyl)amino)acetate
ethyl 2-(4-fluoroanilino)acetate
Ethyl N-(4-fluorophenyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(4-fluorphenyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(4-fluorophenyl)-, ethyl ester [ACD/Index Name]
N-(4-Fluorophényl)glycinate d'éthyle [French] [ACD/IUPAC Name]
EE-0012
ethyl (4-fluorophenyl)amino acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_007502 [DBID]
ZINC00103752 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 273.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 119.4±21.8 °C
    Index of Refraction: 1.533
    Molar Refractivity: 51.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.96
    ACD/KOC (pH 5.5): 275.09
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.97
    ACD/KOC (pH 7.4): 275.14
    Polar Surface Area: 38 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 166.1±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00767  (Modified Grain method)
    Subcooled liquid VP: 0.0136 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):  1177
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5235.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -4.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2159
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4610
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3208
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 6.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  1.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.000113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7530 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.89
      Log Koc:  1.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.729 (BCF = 5.354)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2671  hours   (111.3 days)
    Half-Life from Model Lake : 2.926E+004  hours   (1219 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.621           13.7         1000       
   Water     32.5            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 827 hr

    Click to predict properties on the Chemicalize site


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