ChemSpider 2D Image | N-{2-[(4-Chlorobenzoyl)amino]ethyl}-2-oxo-3-piperidinecarboxamide | C15H18ClN3O3

N-{2-[(4-Chlorobenzoyl)amino]ethyl}-2-oxo-3-piperidinecarboxamide

  • Molecular FormulaC15H18ClN3O3
  • Average mass323.775 Da
  • Monoisotopic mass323.103668 Da
  • ChemSpider ID3442605

More details:

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

3-Piperidinecarboxamide, N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-oxo- [ACD/Index Name]
N-{2-[(4-Chlorbenzoyl)amino]ethyl}-2-oxo-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-{2-[(4-Chlorobenzoyl)amino]ethyl}-2-oxo-3-piperidinecarboxamide [ACD/IUPAC Name]
N-{2-[(4-Chlorobenzoyl)amino]éthyl}-2-oxo-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
353276-10-5 [RN]
N-(2-{[(4-chlorophenyl)carbonyl]amino}ethyl)-2-oxopiperidine-3-carboxamide
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-oxopiperidine-3-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 696.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 375.0±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.70
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.69
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.66
    Polar Surface Area: 87 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 252.2±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-014  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  1119
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4015e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -16.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0414
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1144  (months      )
   Biowin4 (Primary Survey Model) :   3.8315  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3383
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9201
 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):  4.93E-009 Pa (3.7E-011 mm Hg)
  Log Koa (Koawin est  ): 17.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  608 
       Octanol/air (Koa) model:  1.03E+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 =  39.1165 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.281 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    :  1126
      Log Koc:  3.052 

 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 = 0.112 (BCF = 1.293)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+015  hours   (6.702E+013 days)
    Half-Life from Model Lake : 1.755E+016  hours   (7.311E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.02e-007       6.56         1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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