ChemSpider 2D Image | N-Allyl-4-[(4-benzyl-1-piperidinyl)methyl]benzamide | C23H28N2O

N-Allyl-4-[(4-benzyl-1-piperidinyl)methyl]benzamide

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID1698462

More details:

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

Benzamide, 4-[[4-(phenylmethyl)-1-piperidinyl]methyl]-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-4-[(4-benzyl-1-piperidinyl)methyl]benzamid [German] [ACD/IUPAC Name]
N-Allyl-4-[(4-benzyl-1-piperidinyl)methyl]benzamide [ACD/IUPAC Name]
N-Allyl-4-[(4-benzyl-1-pipéridinyl)méthyl]benzamide [French] [ACD/IUPAC Name]
4-[(4-benzylpiperidin-1-yl)methyl]-N-(prop-2-en-1-yl)benzamide
N-Allyl-4-(4-benzyl-piperidin-1-ylmethyl)-benzamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.8±28.2 °C
Index of Refraction: 1.581
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 10.02
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 89.79
ACD/KOC (pH 7.4): 416.68
Polar Surface Area: 32 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 322.6±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.1923
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -10.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7693
   Biowin2 (Non-Linear Model)     :   0.7119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0672  (months      )
   Biowin4 (Primary Survey Model) :   3.1987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1609
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2116
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5304 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.029E+005
      Log Koc:  5.701 

 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 = 3.373 (BCF = 2360)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.832E+009  hours   (1.18E+008 days)
    Half-Life from Model Lake : 3.089E+010  hours   (1.287E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000129        1.61         1000       
   Water     4.95            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  28              1.3e+004     0          
     Persistence Time: 3.91e+003 hr

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