ChemSpider 2D Image | 1-[3-(4-Chlorophenyl)-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanoyl]-N-cyclopentyl-4-piperidinecarboxamide | C25H28ClN3O4

1-[3-(4-Chlorophenyl)-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanoyl]-N-cyclopentyl-4-piperidinecarboxamide

  • Molecular FormulaC25H28ClN3O4
  • Average mass469.961 Da
  • Monoisotopic mass469.176819 Da
  • ChemSpider ID2412233

More details:

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

1-[3-(4-Chlorophenyl)-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanoyl]-N-cyclopentyl-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[3-(4-Chlorophényl)-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanoyl]-N-cyclopentyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[3-(4-Chlorphenyl)-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanoyl]-N-cyclopentyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[3-(4-chlorophenyl)-1,3-dioxo-2-(2-oxo-1(2H)-pyridinyl)propyl]-N-cyclopentyl- [ACD/Index Name]
1-[3-(4-Chloro-phenyl)-3-oxo-2-(2-oxo-2H-pyridin-1-yl)-propionyl]-piperidine-4-carboxylic acid cyclopentylamide
1-[3-(4-chlorophenyl)-3-oxo-2-(2-oxopyridin-1(2H)-yl)propanoyl]-N-cyclopentylpiperidine-4-carboxamide
1-[3-(4-chlorophenyl)-3-oxo-2-(2-oxopyridin-1-yl)propanoyl]-N-cyclopentylpiperidine-4-carboxamide
736965-21-2 [RN]

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

BAS 11101797 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 797.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 116.0±3.0 kJ/mol
    Flash Point: 436.2±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 125.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.42
    ACD/KOC (pH 5.5): 632.09
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.42
    ACD/KOC (pH 7.4): 632.08
    Polar Surface Area: 87 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 350.9±5.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-016  (Modified Grain method)
    Subcooled liquid VP: 4.31E-013 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):  0.4078
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4532.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.762E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -17.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9787
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7689  (months      )
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3846
 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):  5.75E-011 Pa (4.31E-013 mm Hg)
  Log Koa (Koawin est  ): 21.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E+004 
       Octanol/air (Koa) model:  2.34E+009 
   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 = 102.9458 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  8.084E+004
      Log Koc:  4.908 

 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 = 1.558 (BCF = 36.16)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.736E+016  hours   (1.973E+015 days)
    Half-Life from Model Lake : 5.167E+017  hours   (2.153E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       5.78e-007       2.32         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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