ChemSpider 2D Image | Ethyl 3-amino-5-fluoro-1H-indole-2-carboxylate | C11H11FN2O2

Ethyl 3-amino-5-fluoro-1H-indole-2-carboxylate

  • Molecular FormulaC11H11FN2O2
  • Average mass222.216 Da
  • Monoisotopic mass222.080460 Da
  • ChemSpider ID796435

More details:

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

1H-Indole-2-carboxylic acid, 3-amino-5-fluoro-, ethyl ester [ACD/Index Name]
317840-95-2 [RN]
3-Amino-5-fluoro-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-amino-5-fluoro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-amino-5-fluor-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
3-Amino-5-fluoro-1H-indole-2-carboxylic acid ethyl ester
ethyl 3-amino-5-fluoroindole-2-carboxylate
ethyl3-amino-5-fluoro-1h-indole-2-carboxylate
ETHYL-3-AMINO-5-FLUORO-1H-INDOLE-2-CARBOXYLATE

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

ChemDiv1_009074 [DBID]
EU-0043331 [DBID]
MFCD00753454 [DBID]
ZINC00495146 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 403.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.7±27.3 °C
    Index of Refraction: 1.647
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.55
    ACD/KOC (pH 5.5): 840.76
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.56
    ACD/KOC (pH 7.4): 840.90
    Polar Surface Area: 68 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 162.8±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-006  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  1269
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4733.4 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 :   3.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.604E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -9.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2278
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3289
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3902
 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):  0.00581 Pa (4.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000516 
       Octanol/air (Koa) model:  0.0879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6617 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2353
      Log Koc:  3.372 

 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 = 0.582 (BCF = 3.816)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+008  hours   (1.166E+007 days)
    Half-Life from Model Lake : 3.052E+009  hours   (1.272E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.46e-005       1.27         1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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