ChemSpider 2D Image | methyl 1-[2-(2-oxo-2,3-dihydro-1H-indol-1-yl)ethyl]-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate | C26H31N3O4

methyl 1-[2-(2-oxo-2,3-dihydro-1H-indol-1-yl)ethyl]-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate

  • Molecular FormulaC26H31N3O4
  • Average mass449.542 Da
  • Monoisotopic mass449.231445 Da
  • ChemSpider ID14414911

More details:

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

1-[2-(2-Oxo-2,3-dihydro-1H-indol-1-yl)éthyl]-4-[phényl(propionyl)amino]-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-(2,3-dihydro-2-oxo-1H-indol-1-yl)ethyl]-4-[(1-oxopropyl)phenylamino]-, methyl ester [ACD/Index Name]
methyl 1-[2-(2-oxo-2,3-dihydro-1H-indol-1-yl)ethyl]-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
Methyl 1-[2-(2-oxo-2,3-dihydro-1H-indol-1-yl)ethyl]-4-[phenyl(propionyl)amino]-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-1-[2-(2-oxo-2,3-dihydro-1H-indol-1-yl)ethyl]-4-[phenyl(propionyl)amino]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[2-(2-Oxo-2,3-dihydro-indol-1-yl)-ethyl]-4-(phenyl-propionyl-amino)-piperidine-4-carboxylic acid methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL354603/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.8±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 11.17
ACD/KOC (pH 5.5): 117.61
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.17
ACD/KOC (pH 7.4): 665.05
Polar Surface Area: 70 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 366.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.64E-011 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):  32.84
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.754 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 :   5.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.630E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -12.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9216
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7177  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8606
 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):  7.52E-009 Pa (5.64E-011 mm Hg)
  Log Koa (Koawin est  ): 14.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  399 
       Octanol/air (Koa) model:  96.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0289 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.303E+004
      Log Koc:  4.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.796 (BCF = 6.258)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+011  hours   (9.579E+009 days)
    Half-Life from Model Lake : 2.508E+012  hours   (1.045E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00072         1.9          1000       
   Water     25.1            4.32e+003    1000       
   Soil      74.8            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.83e+003 hr

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