ChemSpider 2D Image | N-(4-Methylphenyl)-N-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]oct-3-yl]propanamide | C25H32N2O

N-(4-Methylphenyl)-N-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]oct-3-yl]propanamide

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID2338697

More details:

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

N-(4-Methylphenyl)-N-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]oct-3-yl]propanamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-N-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]oct-3-yl]propanamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-N-[8-(2-phényléthyl)-8-azabicyclo[3.2.1]oct-3-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(4-methylphenyl)-N-(8-(2-phenylethyl)-8-azabicyclo(3.2.1)oct-3-yl)-
Propanamide, N-(4-methylphenyl)-N-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]oct-3-yl]- [ACD/Index Name]
111261-85-9 [RN]
8-(2-Phenethyl)-8-azabicyclo(3.2.1)octane-3-(4-methylpropionanilide)
8-(2-PHENETHYL)-8-AZABICYCLO[3.2.1]OCTANE-3-(4-METHYLPROPIONANILIDE)
8-Peabomp

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 207.5±21.1 °C
Index of Refraction: 1.592
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 10.57
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 23.87
Polar Surface Area: 24 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 342.2±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-010  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.3296
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.629E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8106
   Biowin2 (Non-Linear Model)     :   0.7471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9304  (months      )
   Biowin4 (Primary Survey Model) :   3.0897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0911
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3302
 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):  5.35E-006 Pa (4.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  50.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8727 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.273E+005
      Log Koc:  5.797 

 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 = 3.008 (BCF = 1019)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+008  hours   (6E+006 days)
    Half-Life from Model Lake : 1.571E+009  hours   (6.545E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.001           2.82         1000       
   Water     6.86            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  14.1            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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