ChemSpider 2D Image | 9-Methyl-3,9-diazabicyclo[4.2.1]nonan-4-one | C8H14N2O

9-Methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

  • Molecular FormulaC8H14N2O
  • Average mass154.210 Da
  • Monoisotopic mass154.110611 Da
  • ChemSpider ID484616

More details:

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

3,9-Diazabicyclo[4.2.1]nonan-4-one, 9-methyl- [ACD/Index Name]
7309-42-4 [RN]
9-Methyl-3,9-diazabicyclo[4.2.1]nonan-4-on [German] [ACD/IUPAC Name]
9-Methyl-3,9-diazabicyclo[4.2.1]nonan-4-one [ACD/IUPAC Name]
9-Méthyl-3,9-diazabicyclo[4.2.1]nonan-4-one [French] [ACD/IUPAC Name]
[7309-42-4] [RN]
9-methyl-4,9-diazabicyclo[4.2.1]nonan-3-one
MFCD08275060 [MDL number]
MFCD08693835 [MDL number]
SS-4647

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

Density: 1.1±0.1 g/cm3
Boiling Point: 312.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 142.9±25.9 °C
Index of Refraction: 1.495
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 32 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 144.3±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000749 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):  7644
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.636E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6790
   Biowin2 (Non-Linear Model)     :   0.7837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.2362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2874
 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):  0.0999 Pa (0.000749 mm Hg)
  Log Koa (Koawin est  ): 9.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  0.000442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.0341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.0049 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.3
      Log Koc:  2.118 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+008  hours   (5.468E+006 days)
    Half-Life from Model Lake : 1.432E+009  hours   (5.965E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.75e-005       2.76         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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