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ChemSpider 2D Image | Ethyl 3-(4-amino-2-fluorophenyl)propanoate | C11H14FNO2

Ethyl 3-(4-amino-2-fluorophenyl)propanoate

  • Molecular FormulaC11H14FNO2
  • Average mass211.233 Da
  • Monoisotopic mass211.100861 Da
  • ChemSpider ID16189136

More details:

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

3-(4-Amino-2-fluorophényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-amino-2-fluoro-, ethyl ester [ACD/Index Name]
Ethyl 3-(4-amino-2-fluorophenyl)propanoate [ACD/IUPAC Name]
Ethyl-3-(4-amino-2-fluorphenyl)propanoat [German] [ACD/IUPAC Name]
[865137-77-5] [RN]
3-(4-Amino-2-fluorophenyl)propionic acid ethyl ester
3-(4-Amino-2-fluoro-phenyl)-propionic acid ethyl ester
865137-77-5 [RN]
ethyl 4-amino-2-fluorophenylpropanoate
Ethyl3-(4-amino-2-fluorophenyl)propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 312.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.8±23.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.84
    ACD/KOC (pH 5.5): 393.79
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.33
    ACD/KOC (pH 7.4): 400.28
    Polar Surface Area: 52 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 181.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000384  (Modified Grain method)
    Subcooled liquid VP: 0.00138 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):  379.4
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1017.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   5.35E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1679
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3553
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2944
 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):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 8.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  0.000131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.4448 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.2
      Log Koc:  2.329 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.107 (BCF = 12.79)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.591E+005  hours   (6627 days)
    Half-Life from Model Lake : 1.735E+006  hours   (7.23E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0291          1.53         1000       
   Water     20.3            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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