ChemSpider 2D Image | 4-Benzyl-N-[2-(3-isopropenylphenyl)-2-propanyl]-1-piperidinecarboxamide | C25H32N2O

4-Benzyl-N-[2-(3-isopropenylphenyl)-2-propanyl]-1-piperidinecarboxamide

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID1479220

More details:

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

1-Piperidinecarboxamide, N-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-N-[2-(3-isopropenylphenyl)-2-propanyl]-1-piperidincarboxamid [German] [ACD/IUPAC Name]
4-Benzyl-N-[2-(3-isopropenylphenyl)-2-propanyl]-1-piperidinecarboxamide [ACD/IUPAC Name]
4-Benzyl-N-[2-(3-isopropénylphényl)-2-propanyl]-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-benzyl-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}piperidine-1-carboxamide
329266-83-3 [RN]
4-benzyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide

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

ZINC02309038 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 569.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.0±24.6 °C
    Index of Refraction: 1.565
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.97
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17550.09
    ACD/KOC (pH 5.5): 37987.60
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17550.07
    ACD/KOC (pH 7.4): 37987.55
    Polar Surface Area: 32 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 356.3±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.003675
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.602E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -8.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5671
   Biowin2 (Non-Linear Model)     :   0.1564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1021  (months      )
   Biowin4 (Primary Survey Model) :   3.0874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2172
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0870
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  1.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7596 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.667E+006
      Log Koc:  6.426 

 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 = 4.670 (BCF = 4.677e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.328E+007  hours   (9.7E+005 days)
    Half-Life from Model Lake :  2.54E+008  hours   (1.058E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00433         1.24         1000       
   Water     1.36            1.44e+003    1000       
   Soil      38.6            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 5.5e+003 hr

    Click to predict properties on the Chemicalize site


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