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ChemSpider 2D Image | Ethyl 3-(2-aminoethyl)-1H-indole-5-carboxylate | C13H16N2O2

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

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID8167117

More details:

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

1H-Indole-5-carboxylic acid, 3-(2-aminoethyl)-, ethyl ester [ACD/Index Name]
3-(2-Aminoéthyl)-1H-indole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-(2-AMino-ethyl)-1H-indole-5-carboxylic acid ethyl ester
7272-54-0 [RN]
Ethyl 3-(2-aminoethyl)-1H-indole-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-(2-aminoethyl)-1H-indol-5-carboxylat [German] [ACD/IUPAC Name]
1h-indole-5-carboxylic acid,3-(2-aminoethyl)-,ethyl ester
2-(5-Carboethoxy-1H-indol-3-yl)ethylamine
MFCD22571657

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.1±24.6 °C
Index of Refraction: 1.624
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.51
Polar Surface Area: 68 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 192.8±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1.315e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2356.8 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 :   1.14E-012  atm-m3/mole
   Group Method:   3.08E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0196
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4745
   Biowin6 (MITI Non-Linear Model):   0.3134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6541
 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):  0.00267 Pa (2E-005 mm Hg)
  Log Koa (Koawin est  ): 11.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.039 
       Mackay model           :  0.0826 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9199 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3811
      Log Koc:  3.581 

 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 = 0.526 (BCF = 3.359)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.897E+009  hours   (1.207E+008 days)
    Half-Life from Model Lake : 3.161E+010  hours   (1.317E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       6.65e-006       2.4          1000       
   Water     27.9            360          1000       
   Soil      72              720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 662 hr

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