ChemSpider 2D Image | Ethyl 5-amino-1H-indole-2-carboxylate | C11H12N2O2

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

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID8902205

More details:

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

1H-Indole-2-carboxylic acid, 5-amino-, ethyl ester [ACD/Index Name]
5-Amino-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
71086-99-2 [RN]
Ethyl 5-amino-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
[71086-99-2] [RN]
1H-Indole-2-carboxylic acid, 5-amino-, ethyl ester (9CI)
1H-Indole-2-carboxylicacid, 5-amino-, ethyl ester
5-amino-1H-Indole-2-carboxylic acid ethyl ester
5-Amino-2-indole carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 420.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.9±23.2 °C
    Index of Refraction: 1.669
    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: 1.66
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.08
    ACD/KOC (pH 5.5): 213.32
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.40
    ACD/KOC (pH 7.4): 234.71
    Polar Surface Area: 68 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 158.6±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-006  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  2339
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5008.9 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 :   2.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -9.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5907
   Biowin2 (Non-Linear Model)     :   0.9073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3733
   Biowin6 (MITI Non-Linear Model):   0.2278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2948
 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):  0.00501 Pa (3.76E-005 mm Hg)
  Log Koa (Koawin est  ): 11.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  0.0646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0212 
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  0.838 

 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): 0.0334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1394
      Log Koc:  3.144 

 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 = 0.427 (BCF = 2.675)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+008  hours   (1.301E+007 days)
    Half-Life from Model Lake : 3.406E+009  hours   (1.419E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.78e-005       1.27         1000       
   Water     29.6            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 648 hr

    Click to predict properties on the Chemicalize site


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