ChemSpider 2D Image | 3-Benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one | C15H20N2O

3-Benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID3800772

More details:

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

3,7-Diazabicyclo[3.3.1]nonan-9-one, 3-methyl-7-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-on [German] [ACD/IUPAC Name]
3-Benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one [ACD/IUPAC Name]
3-Benzyl-7-méthyl-3,7-diazabicyclo[3.3.1]nonan-9-one [French] [ACD/IUPAC Name]
3-Methyl-7-(phenylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
58324-92-8 [RN]
[58324-92-8] [RN]
329738-53-6 [RN]
3-BENZYL-7-METHYL-3,7-DIAZA-BICYCLO[3.3.1]NONAN-9-ONE
MFCD03838367 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-298/41421268 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 378.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 161.2±20.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 2.57
    ACD/KOC (pH 7.4): 47.96
    Polar Surface Area: 24 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 217.6±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-006  (Modified Grain method)
    Subcooled liquid VP: 8.55E-005 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):  2.447e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4607e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.039E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -10.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3556
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1491  (months      )
   Biowin4 (Primary Survey Model) :   2.9019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0229
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4525
 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):  0.0114 Pa (8.55E-005 mm Hg)
  Log Koa (Koawin est  ): 12.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00942 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.7033 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.861 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1851
      Log Koc:  3.267 

 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 = 0.224 (BCF = 1.674)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.716E+009  hours   (1.132E+008 days)
    Half-Life from Model Lake : 2.963E+010  hours   (1.234E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.45e-006       0.895        1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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