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ChemSpider 2D Image | Methyl 3-(2-aminoethyl)-1H-indole-5-carboxylate | C12H14N2O2

Methyl 3-(2-aminoethyl)-1H-indole-5-carboxylate

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.106003 Da
  • ChemSpider ID19879171

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Indole-5-carboxylic acid, 3-(2-aminoethyl)-, methyl ester [ACD/Index Name]
3-(2-Aminoéthyl)-1H-indole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(2-aminoethyl)-1H-indole-5-carboxylate [ACD/IUPAC Name]
Methyl-3-(2-aminoethyl)-1H-indol-5-carboxylat [German] [ACD/IUPAC Name]
467458-27-1 [RN]
7272-54-0 [RN]
MFCD24395610

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

Density: 1.2±0.0 g/cm3
Boiling Point: 409.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±0.0 kJ/mol
Flash Point: 201.5±0.0 °C
Index of Refraction: 1.638
Molar Refractivity: 63.4±0.0 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 68 Å2
Polarizability: 25.1±0.0 10-24cm3
Surface Tension: 55.5±0.0 dyne/cm
Molar Volume: 176.3±0.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-006  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  4.107e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7625.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-013  atm-m3/mole
   Group Method:   2.28E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -10.454  (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)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4668
   Biowin6 (MITI Non-Linear Model):   0.3082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6281
 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):  0.00508 Pa (3.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000591 
       Octanol/air (Koa) model:  0.0879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4772 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2066
      Log Koc:  3.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.148 (BCF = 1.406)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.794E+009  hours   (1.581E+008 days)
    Half-Life from Model Lake : 4.139E+010  hours   (1.724E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.17e-006       2.46         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr

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