ChemSpider 2D Image | 2,2-Dimethyl-N-{2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}propanamide | C22H32N2O2

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

  • Molecular FormulaC22H32N2O2
  • Average mass356.502 Da
  • Monoisotopic mass356.246368 Da
  • ChemSpider ID2202839

More details:

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

2,2-Dimethyl-N-{2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-{2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-{2-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phényl}propanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl]- [ACD/Index Name]
2,2-Dimethyl-N-[2-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]octane-6-carbonyl)-phenyl]-propionamide
2,2-dimethyl-N-[2-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octane-7-carbonyl)phenyl]propanamide
510724-11-5 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 518.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.5±25.4 °C
    Index of Refraction: 1.560
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2003.71
    ACD/KOC (pH 5.5): 8036.19
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2003.72
    ACD/KOC (pH 7.4): 8036.21
    Polar Surface Area: 49 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 326.8±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  0.3825
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.968E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -8.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4463
   Biowin2 (Non-Linear Model)     :   0.1370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6665  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2343
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6021
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  5.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8583 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1650
      Log Koc:  3.218 

 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 = 3.060 (BCF = 1148)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+007  hours   (5.419E+005 days)
    Half-Life from Model Lake : 1.419E+008  hours   (5.912E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.00564         7.58         1000       
   Water     3.25            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  12.1            3.89e+004    0          
     Persistence Time: 8.62e+003 hr

    Click to predict properties on the Chemicalize site


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