ChemSpider 2D Image | 2,2-Diphenyl-N-{4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}acetamide | C31H34N2O2

2,2-Diphenyl-N-{4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}acetamide

  • Molecular FormulaC31H34N2O2
  • Average mass466.614 Da
  • Monoisotopic mass466.262024 Da
  • ChemSpider ID2195338

More details:

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

2,2-Diphenyl-N-{4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2,2-Diphenyl-N-{4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}acetamide [ACD/IUPAC Name]
2,2-Diphényl-N-{4-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phényl}acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-phenyl-N-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl]- [ACD/Index Name]
2,2-diphenyl-N-(4-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}phenyl)acetamide
2,2-DIPHENYL-N-[4-(3,3,5-TRIMETHYL-7-AZABICYCLO[3.2.1]OCTANE-7-CARBONYL)PHENYL]ACETAMIDE
MFCD01896070

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

A2685/0114475 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 661.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 353.8±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 140.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 14134.33
    ACD/KOC (pH 5.5): 32535.27
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 14134.36
    ACD/KOC (pH 7.4): 32535.34
    Polar Surface Area: 49 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 401.8±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 6.57E-012 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):  0.005446
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8887
   Biowin2 (Non-Linear Model)     :   0.9237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6045  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0897
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6285
 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):  8.76E-010 Pa (6.57E-012 mm Hg)
  Log Koa (Koawin est  ): 17.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+003 
       Octanol/air (Koa) model:  4.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9740 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.035E+006
      Log Koc:  6.482 

 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 = 4.107 (BCF = 1.281e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.336E+009  hours   (2.224E+008 days)
    Half-Life from Model Lake : 5.822E+010  hours   (2.426E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0157          5.97         1000       
   Water     1.14            4.32e+003    1000       
   Soil      50.1            8.64e+003    1000       
   Sediment  48.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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