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

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

  • Molecular FormulaC20H28N2O4
  • Average mass360.447 Da
  • Monoisotopic mass360.204895 Da
  • ChemSpider ID1650783

More details:

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

1-[4-(Pentanoylamino)benzoyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[4-[(1-oxopentyl)amino]benzoyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[4-(pentanoylamino)benzoyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-[4-(pentanoylamino)benzoyl]piperidine-4-carboxylate
Ethyl-1-[4-(pentanoylamino)benzoyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(4-Pentanoylamino-benzoyl)-piperidine-4-carboxylic acid ethyl ester
663184-23-4 [RN]
ethyl 1-(4-pentanamidobenzoyl)piperidine-4-carboxylate
ethyl 1-{[4-(pentanoylamino)phenyl]carbonyl}piperidine-4-carboxylate
MFCD04278348

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

MLS000537640 [DBID]
SMR000143882 [DBID]
ZINC02856188 [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: 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: 2.31
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.09
    ACD/KOC (pH 5.5): 589.45
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.09
    ACD/KOC (pH 7.4): 589.45
    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 :  1.747E-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 = 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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