ChemSpider 2D Image | Ethyl 1-[4-(pentanoylamino)benzoyl]-3-piperidinecarboxylate | C20H28N2O4

Ethyl 1-[4-(pentanoylamino)benzoyl]-3-piperidinecarboxylate

  • Molecular FormulaC20H28N2O4
  • Average mass360.447 Da
  • Monoisotopic mass360.204895 Da
  • ChemSpider ID2230012

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

1-[4-(Pentanoylamino)benzoyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[4-[(1-oxopentyl)amino]benzoyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[4-(pentanoylamino)benzoyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-[4-(pentanoylamino)benzoyl]piperidine-3-carboxylate
Ethyl-1-[4-(pentanoylamino)benzoyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(4-Pentanoylamino-benzoyl)-piperidine-3-carboxylic acid ethyl ester
1-[4-(valerylamino)benzoyl]nipecotic acid ethyl ester
663185-34-0 [RN]
ethyl 1-(4-pentanamidobenzoyl)piperidine-3-carboxylate
ethyl 1-{[4-(pentanoylamino)phenyl]carbonyl}piperidine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000064524 [DBID]
SMR000077077 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.0±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.57
    ACD/KOC (pH 5.5): 601.45
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.57
    ACD/KOC (pH 7.4): 601.45
    Polar Surface Area: 76 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 311.3±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) =  2.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  531.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
        Subcooled liquid VP: 4.42E-009 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):  30.54
           log Kow used: 2.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  32.956 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.48E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.659E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.63  (KowWin est)
      Log Kaw used:  -11.218  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.848
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2789
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7327  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.2366  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5595
       Biowin6 (MITI Non-Linear Model):   0.3524
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3231
     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):  5.89E-007 Pa (4.42E-009 mm Hg)
      Log Koa (Koawin est  ): 13.848
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.09 
           Octanol/air (Koa) model:  17.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  47.7949 E-12 cm3/molecule-sec
          Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.685 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  888
          Log Koc:  2.948 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
      Kb Half-Life at pH 8:      13.400  years  
      Kb Half-Life at pH 7:     133.996  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.323 (BCF = 21.05)
           log Kow used: 2.63 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.511E+009  hours   (3.129E+008 days)
        Half-Life from Model Lake : 8.193E+010  hours   (3.414E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.52  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.42  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       0.000359        5.37         1000       
       Water     14.9            900          1000       
       Soil      84.9            1.8e+003     1000       
       Sediment  0.156           8.1e+003     0          
         Persistence Time: 1.69e+003 hr
    
    
    
    
                        

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