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Search term: MF = 'C_{19}H_{28}ClN_{3}O'
ChemSpider 2D Image | N-(3-Chlorophenyl)-2-[2-(1-piperidinyl)ethyl]-1-piperidinecarboxamide | C19H28ClN3O

N-(3-Chlorophenyl)-2-[2-(1-piperidinyl)ethyl]-1-piperidinecarboxamide

  • Molecular FormulaC19H28ClN3O
  • Average mass349.898 Da
  • Monoisotopic mass349.192078 Da
  • ChemSpider ID21369246

More details:

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

1-Piperidinecarboxamide, N-(3-chlorophenyl)-2-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
N-(3-Chlorophenyl)-2-[2-(1-piperidinyl)ethyl]-1-piperidinecarboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2-[2-(1-pipéridinyl)éthyl]-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-2-[2-(1-piperidinyl)ethyl]-1-piperidincarboxamid [German] [ACD/IUPAC Name]
2-(2-Piperidin-1-yl-ethyl)-piperidine-1-carboxylic acid (3-chloro-phenyl)-amide
951959-20-9 [RN]
N-(3-chlorophenyl)-2-(2-piperidin-1-ylethyl)piperidine-1-carboxamide
N-(3-chlorophenyl)-2-[2-(piperidin-1-yl)ethyl]piperidine-1-carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.2±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±29.0 °C
    Index of Refraction: 1.578
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 4.74
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 8.27
    ACD/KOC (pH 7.4): 38.81
    Polar Surface Area: 36 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 299.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-007 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):  0.4347
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0055 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1933
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9645  (months      )
   Biowin4 (Primary Survey Model) :   2.8896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0858
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0115
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 15.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  650 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.6954 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.429E+004
      Log Koc:  4.535 

 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 = 3.046 (BCF = 1111)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+009  hours   (6.821E+007 days)
    Half-Life from Model Lake : 1.786E+010  hours   (7.441E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       3.44e-005       1.65         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


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