ChemSpider 2D Image | Ethyl 2-ethoxy-4-[2-({(1R)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl}amino)-2-oxoethyl]benzoate | C29H40N2O4

Ethyl 2-ethoxy-4-[2-({(1R)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl}amino)-2-oxoethyl]benzoate

  • Molecular FormulaC29H40N2O4
  • Average mass480.639 Da
  • Monoisotopic mass480.298798 Da
  • ChemSpider ID9013747
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

147770-08-9 [RN]
2-Éthoxy-4-[2-({(1R)-3-méthyl-1-[2-(1-pipéridinyl)phényl]butyl}amino)-2-oxoéthyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-ethoxy-4-[2-[[(1R)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-, ethyl ester [ACD/Index Name]
Ethyl 2-ethoxy-4-[2-({(1R)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl}amino)-2-oxoethyl]benzoate [ACD/IUPAC Name]
Ethyl-2-ethoxy-4-[2-({(1R)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl}amino)-2-oxoethyl]benzoat [German] [ACD/IUPAC Name]
(R)-(-)-ethyl 2-ethoxy-4-<2-<<3-methyl-1-<2-(1-piperidinyl)phenyl>butyl>amino>-2-oxoethyl>-benzoate
(R)-ethyl 2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate
(R)-Repaglinide Ethyl Ester
(S)-Ethyl 2-ethoxy-4-[[[N-[1-(2-piperidinophenyl)-3-methyl-1-butyl]amino]carbonyl]methyl]benzoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 664.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.4±31.5 °C
    Index of Refraction: 1.548
    Molar Refractivity: 139.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 3449.30
    ACD/KOC (pH 5.5): 9184.65
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8313.91
    ACD/KOC (pH 7.4): 22137.94
    Polar Surface Area: 68 Å2
    Polarizability: 55.3±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 439.7±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) =  6.97
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  610.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  264.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.4E-014  (Modified Grain method)
        Subcooled liquid VP: 3.93E-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):  0.001055
           log Kow used: 6.97 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.063442 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.48E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.635E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.97  (KowWin est)
      Log Kaw used:  -12.650  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.620
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8844
       Biowin2 (Non-Linear Model)     :   0.9723
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8352  (months      )
       Biowin4 (Primary Survey Model) :   3.3093  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0529
       Biowin6 (MITI Non-Linear Model):   0.0162
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2197
     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):  5.24E-009 Pa (3.93E-011 mm Hg)
      Log Koa (Koawin est  ): 19.620
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  573 
           Octanol/air (Koa) model:  1.02E+007 
       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 = 247.1934 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.519 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    :  5.109E+005
          Log Koc:  5.708 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.297E-002  L/mol-sec
      Kb Half-Life at pH 8:     151.455  days   
      Kb Half-Life at pH 7:       4.147  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.670 (BCF = 4.674e+004)
           log Kow used: 6.97 (estimated)
     Volatilization from Water:
        Henry LC:  5.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.342E+011  hours   (9.76E+009 days)
        Half-Life from Model Lake : 2.555E+012  hours   (1.065E+011 days)
     Removal In Wastewater Treatment:
        Total removal:              93.83  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.05  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       0.000482        1.04         1000       
       Water     1.32            1.44e+003    1000       
       Soil      42.6            2.88e+003    1000       
       Sediment  56.1            1.3e+004     0          
         Persistence Time: 6.01e+003 hr

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