ChemSpider 2D Image | Ethyl 1-({(3E)-3-[(4-ethylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)-4-piperidinecarboxylate | C25H29N3O3

Ethyl 1-({(3E)-3-[(4-ethylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)-4-piperidinecarboxylate

  • Molecular FormulaC25H29N3O3
  • Average mass419.516 Da
  • Monoisotopic mass419.220886 Da
  • ChemSpider ID895082

  • Double-bond stereo - Double-bond stereo

More details:

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

1-({(3E)-3-[(4-Éthylphényl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}méthyl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[(3E)-3-[(4-ethylphenyl)imino]-2,3-dihydro-2-oxo-1H-indol-1-yl]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-({(3E)-3-[(4-ethylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-({(3E)-3-[(4-ethylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
(E)-ethyl 1-((3-((4-ethylphenyl)imino)-2-oxoindolin-1-yl)methyl)piperidine-4-carboxylate
312280-50-5 [RN]
ethyl 1-({(3E)-3-[(4-ethylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)piperidine-4-carboxylate
ethyl 1-({3-[(4-ethylphenyl)azamethylene]-2-oxobenzo[d]azolinyl}methyl)piperidine-4-carboxylate
ethyl 1-({3-[(4-ethylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)-4-piperidinecarboxylate
ethyl 1-{[(3E)-3-[(4-ethylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl]methyl}piperidine-4-carboxylate
More...

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

A1762/0074770 [DBID]
AG-205/37107107 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.2±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 121.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 81.34
    ACD/KOC (pH 5.5): 353.46
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1234.18
    ACD/KOC (pH 7.4): 5363.15
    Polar Surface Area: 62 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 346.3±7.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-012  (Modified Grain method)
    Subcooled liquid VP: 9.04E-010 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):  1.418
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0454 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 :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7816
   Biowin2 (Non-Linear Model)     :   0.8981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0284  (months      )
   Biowin4 (Primary Survey Model) :   3.3203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0506
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0678
 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):  1.21E-007 Pa (9.04E-010 mm Hg)
  Log Koa (Koawin est  ): 13.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6910 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.815E+005
      Log Koc:  5.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.197 (BCF = 157.4)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+008  hours   (4.345E+006 days)
    Half-Life from Model Lake : 1.138E+009  hours   (4.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.029           1.71         1000       
   Water     11.8            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  1.96            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement