ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-3-(4-methyl-1-piperidinyl)propanamide | C22H28N2O2

N-[4-(Benzyloxy)phenyl]-3-(4-methyl-1-piperidinyl)propanamide

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID3516204

More details:

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

1-Piperidinepropanamide, 4-methyl-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-3-(4-methyl-1-piperidinyl)propanamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-3-(4-methyl-1-piperidinyl)propanamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-3-(4-méthyl-1-pipéridinyl)propanamide [French] [ACD/IUPAC Name]
3-(4-methylpiperidin-1-yl)-N-(4-phenylmethoxyphenyl)propanamide
406930-27-6 [RN]
N-[4-(benzyloxy)phenyl]-3-(4-methylpiperidin-1-yl)propanamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 550.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.6±27.3 °C
    Index of Refraction: 1.581
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 1.35
    ACD/KOC (pH 5.5): 6.76
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 47.49
    ACD/KOC (pH 7.4): 237.67
    Polar Surface Area: 42 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 317.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-008 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):  1.122
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.340E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -11.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8446
   Biowin2 (Non-Linear Model)     :   0.9255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0751  (months      )
   Biowin4 (Primary Survey Model) :   3.3386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1094
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7449
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  5.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8259 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.824E+004
      Log Koc:  4.765 

 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 = 2.660 (BCF = 457.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.132E+010  hours   (1.722E+009 days)
    Half-Life from Model Lake : 4.508E+011  hours   (1.878E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.25e-005       1.71         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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