ChemSpider 2D Image | 1-{3-[(4-Chlorophenyl)amino]-3-oxopropyl}-4-piperidinecarboxamide | C15H20ClN3O2

1-{3-[(4-Chlorophenyl)amino]-3-oxopropyl}-4-piperidinecarboxamide

  • Molecular FormulaC15H20ClN3O2
  • Average mass309.791 Da
  • Monoisotopic mass309.124420 Da
  • ChemSpider ID674341

More details:

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

1-{3-[(4-Chlorophenyl)amino]-3-oxopropyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{3-[(4-Chlorophényl)amino]-3-oxopropyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-{3-[(4-Chlorphenyl)amino]-3-oxopropyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Piperidinepropanamide, 4-(aminocarbonyl)-N-(4-chlorophenyl)- [ACD/Index Name]
1-[2-(4-Chloro-phenylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid amide
1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxamide
1-{2-[(4-CHLOROPHENYL)CARBAMOYL]ETHYL}PIPERIDINE-4-CARBOXAMIDE
1-{2-[N-(4-chlorophenyl)carbamoyl]ethyl}piperidine-4-carboxamide
1-{3-[(4-chlorophenyl)amino]-3-oxopropyl}piperidine-4-carboxamide
428837-22-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 583.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.5±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.26
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 3.40
    ACD/KOC (pH 7.4): 60.58
    Polar Surface Area: 75 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 242.9±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-011  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  2539
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.803E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -13.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6327
   Biowin2 (Non-Linear Model)     :   0.4387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9447  (months      )
   Biowin4 (Primary Survey Model) :   3.3583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1881
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5471
 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):  8.77E-007 Pa (6.58E-009 mm Hg)
  Log Koa (Koawin est  ): 14.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42 
       Octanol/air (Koa) model:  43.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8932 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1552
      Log Koc:  3.191 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+012  hours   (5.748E+010 days)
    Half-Life from Model Lake : 1.505E+013  hours   (6.271E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.65e-006       1.85         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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