ChemSpider 2D Image | 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-(1-piperidinyl)-2-pentanyl]-5-oxo-3-pyrrolidinecarboxamide | C24H33N3O5

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-(1-piperidinyl)-2-pentanyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID21348847
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-(1-piperidinyl)-2-pentanyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-(1-piperidinyl)-2-pentanyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-méthyl-1-oxo-1-(1-pipéridinyl)-2-pentanyl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-3-methyl-1-(1-piperidinylcarbonyl)butyl]-5-oxo- [ACD/Index Name]
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-(piperidin-1-yl)pentan-2-yl]-5-oxopyrrolidine-3-carboxamide
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide
1014001-58-1 [RN]
AKOS005550185
CHEMBL1882009
HMS2940C07
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 753.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.8±3.0 kJ/mol
    Flash Point: 409.3±32.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 117.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.35
    ACD/KOC (pH 5.5): 437.56
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.35
    ACD/KOC (pH 7.4): 437.56
    Polar Surface Area: 88 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 359.9±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) =  2.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  652.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  283.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.25E-015  (Modified Grain method)
        Subcooled liquid VP: 3.11E-012 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):  17.31
           log Kow used: 2.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1805.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.82E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.433E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.31  (KowWin est)
      Log Kaw used:  -15.938  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.248
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4307
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9401  (months      )
       Biowin4 (Primary Survey Model) :   3.9783  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3265
       Biowin6 (MITI Non-Linear Model):   0.0873
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3033
     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):  4.15E-010 Pa (3.11E-012 mm Hg)
      Log Koa (Koawin est  ): 18.248
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.23E+003 
           Octanol/air (Koa) model:  4.35E+005 
       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 = 196.9387 E-12 cm3/molecule-sec
          Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.652 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    :  4.358E+004
          Log Koc:  4.639 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.081 (BCF = 12.06)
           log Kow used: 2.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.373E+014  hours   (1.822E+013 days)
        Half-Life from Model Lake :  4.77E+015  hours   (1.988E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.66  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.56  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       1.02e-005       1.3          1000       
       Water     17.3            1.44e+003    1000       
       Soil      82.6            2.88e+003    1000       
       Sediment  0.106           1.3e+004     0          
         Persistence Time: 2.2e+003 hr
    
    
    
    
                        

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