ChemSpider 2D Image | N-Benzyl-1-(4-isopropylbenzyl)-N-methyl-4-piperidinecarboxamide | C24H32N2O

N-Benzyl-1-(4-isopropylbenzyl)-N-methyl-4-piperidinecarboxamide

  • Molecular FormulaC24H32N2O
  • Average mass364.524 Da
  • Monoisotopic mass364.251465 Da
  • ChemSpider ID3715059

More details:

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

4-Piperidinecarboxamide, N-methyl-1-[[4-(1-methylethyl)phenyl]methyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(4-isopropylbenzyl)-N-methyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-1-(4-isopropylbenzyl)-N-methyl-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Benzyl-1-(4-isopropylbenzyl)-N-méthyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-Benzyl-1-(4-isopropylbenzyl)-N-methylpiperidine-4-carboxamide
1-(4-Isopropyl-benzyl)-piperidine-4-carboxylic acid benzyl-methyl-amide
510757-29-6 [RN]
N-BENZYL-1-[(4-ISOPROPYLPHENYL)METHYL]-N-METHYLPIPERIDINE-4-CARBOXAMIDE
N-benzyl-N-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
N-benzyl-N-methyl-1-[4-(propan-2-yl)benzyl]piperidine-4-carboxamide
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 506.4±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 201.6±22.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 112.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 7.86
    ACD/KOC (pH 5.5): 34.17
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 394.12
    ACD/KOC (pH 7.4): 1713.53
    Polar Surface Area: 24 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 341.6±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-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):  0.3438
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7617
   Biowin2 (Non-Linear Model)     :   0.6630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0317  (months      )
   Biowin4 (Primary Survey Model) :   3.1756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2852
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2227
 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  ): 15.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  1.3E+003 
   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 = 139.5534 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 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    :  1.308E+006
      Log Koc:  6.117 

 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 = 3.058 (BCF = 1142)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.194E+009  hours   (1.331E+008 days)
    Half-Life from Model Lake : 3.484E+010  hours   (1.452E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       1.76e-005       1.84         1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement