ChemSpider 2D Image | 2-Azatricyclo[3.3.1.1~3,7~]decane | C9H15N

2-Azatricyclo[3.3.1.13,7]decane

  • Molecular FormulaC9H15N
  • Average mass137.222 Da
  • Monoisotopic mass137.120453 Da
  • ChemSpider ID553559

More details:

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

2-Azatricyclo[3.3.1.13,7]decan [German] [ACD/IUPAC Name]
2-Azatricyclo[3.3.1.13,7]decane [ACD/Index Name] [ACD/IUPAC Name]
2-Azatricyclo[3.3.1.13,7]décane [French] [ACD/IUPAC Name]
2-Azaadamantane
2-azatricyclo[3.3.1.1,3,7]decane
2-azatricyclo[3.3.1.1]decane
2-azatricyclo[3.3.1.1³,?]decane
768-41-2 [RN]
MFCD19216514
MFCD20488944

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 214.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.1±3.0 kJ/mol
    Flash Point: 78.7±16.5 °C
    Index of Refraction: 1.517
    Molar Refractivity: 41.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): -0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 135.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.258  (Modified Grain method)
    Subcooled liquid VP: 0.268 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):  7.273e+004
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5676.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.405E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8360
   Biowin2 (Non-Linear Model)     :   0.8975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4856
   Biowin6 (MITI Non-Linear Model):   0.2581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5711
 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):  35.7 Pa (0.268 mm Hg)
  Log Koa (Koawin est  ): 4.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-008 
       Octanol/air (Koa) model:  1.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-006 
       Mackay model           :  6.72E-006 
       Octanol/air (Koa) model:  8.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.8769 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 0.274 (BCF = 1.881)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.14  hours   (2.798 days)
    Half-Life from Model Lake :      830.7  hours   (34.61 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           1.95         1000       
   Water     41.8            360          1000       
   Soil      57.8            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 346 hr

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