ChemSpider 2D Image | N-(1-Benzyl-3-methyl-4-piperidinyl)-N-phenylpropanamide | C22H28N2O

N-(1-Benzyl-3-methyl-4-piperidinyl)-N-phenylpropanamide

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID8625107

More details:

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

N-(1-Benzyl-3-methyl-4-piperidinyl)-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-3-methyl-4-piperidinyl)-N-phenylpropanamide [ACD/IUPAC Name]
N-(1-Benzyl-3-méthyl-4-pipéridinyl)-N-phénylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[3-methyl-1-(phenylmethyl)-4-piperidinyl]-N-phenyl- [ACD/Index Name]
79278-40-3 [RN]
rac-cis-1-benzyl-2-methyl-4-(N-propananilido)piperidine
RAC-CIS-1-BENZYL-2-METHYL-4-(N-PROPANANILIDO)PIPERIDINE-D3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 177.7±19.1 °C
Index of Refraction: 1.585
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 3.26
ACD/KOC (pH 5.5): 20.67
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 148.65
ACD/KOC (pH 7.4): 941.86
Polar Surface Area: 24 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 309.4±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-009  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  2.667
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -9.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.9087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1906  (months      )
   Biowin4 (Primary Survey Model) :   3.2895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0863
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7462
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 13.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  7.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0957 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.042E+005
      Log Koc:  5.018 

 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 = 2.408 (BCF = 256)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+008  hours   (4.864E+006 days)
    Half-Life from Model Lake : 1.273E+009  hours   (5.306E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.000192        1.96         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.8             1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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