ChemSpider 2D Image | N~2~-(1-Benzyl-4-piperidinyl)-N-(4-chlorophenyl)glycinamide | C20H24ClN3O

N2-(1-Benzyl-4-piperidinyl)-N-(4-chlorophenyl)glycinamide

  • Molecular FormulaC20H24ClN3O
  • Average mass357.877 Da
  • Monoisotopic mass357.160797 Da
  • ChemSpider ID2809092

More details:

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

2-((1-BENZYL-4-PIPERIDINYL)AMINO)-N-(4-CHLOROPHENYL)ACETAMIDE
Acetamide, N-(4-chlorophenyl)-2-[[1-(phenylmethyl)-4-piperidinyl]amino]- [ACD/Index Name]
MFCD03418892 [MDL number]
N2-(1-Benzyl-4-piperidinyl)-N-(4-chlorophenyl)glycinamide [ACD/IUPAC Name]
N2-(1-Benzyl-4-pipéridinyl)-N-(4-chlorophényl)glycinamide [French] [ACD/IUPAC Name]
N2-(1-Benzyl-4-piperidinyl)-N-(4-chlorphenyl)glycinamid [German] [ACD/IUPAC Name]
2-[(1-benzyl-4-piperidinyl)amino]-N-(4-chlorophenyl)acetamide
2-[(1-benzylpiperidin-4-yl)amino]-N-(4-chlorophenyl)acetamide
882073-11-2 [RN]
JS-2176

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 537.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.7±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 102.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.38
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 14.83
    ACD/KOC (pH 7.4): 138.14
    Polar Surface Area: 44 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 53.7±5.0 dyne/cm
    Molar Volume: 292.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-011  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  7.792
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  756.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.388E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -13.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6816
   Biowin2 (Non-Linear Model)     :   0.3293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9391  (months      )
   Biowin4 (Primary Survey Model) :   3.1317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1123
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0943
 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):  1.22E-006 Pa (9.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  1.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1611 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.835E+004
      Log Koc:  4.894 

 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 = 1.872 (BCF = 74.49)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+012  hours   (5.423E+010 days)
    Half-Life from Model Lake :  1.42E+013  hours   (5.916E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       5.93e-007       1.26         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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