ChemSpider 2D Image | N1-(1-benzyl-4-piperidyl)-4-(tert-butyl)benzamide | C23H30N2O

N1-(1-benzyl-4-piperidyl)-4-(tert-butyl)benzamide

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID2011486

More details:

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

Benzamide, 4-(1,1-dimethylethyl)-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
N-(1-Benzyl-4-piperidinyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-4-piperidinyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(1-Benzyl-4-pipéridinyl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N1-(1-benzyl-4-piperidyl)-4-(tert-butyl)benzamide
334974-41-3 [RN]
MFCD00832299 [MDL number]
MS-0279
N-(1-benzyl-4-piperidinyl)-4-(tert-butyl)benzenecarboxamide
N-(1-benzyl-4-piperidinyl)-4-tert-butylbenzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 498.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.5±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 7.65
    ACD/KOC (pH 5.5): 32.19
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 388.90
    ACD/KOC (pH 7.4): 1636.16
    Polar Surface Area: 32 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 46.2±5.0 dyne/cm
    Molar Volume: 322.5±5.0 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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.1779
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.403E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -10.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5297
   Biowin2 (Non-Linear Model)     :   0.1940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9255  (months      )
   Biowin4 (Primary Survey Model) :   3.1109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1104
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4682
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 15.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  2.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6768 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.371E+005
      Log Koc:  5.528 

 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 = 3.392 (BCF = 2468)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+009  hours   (8.817E+007 days)
    Half-Life from Model Lake : 2.308E+010  hours   (9.619E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       9.09e-005       2.04         1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

    Click to predict properties on the Chemicalize site


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