ChemSpider 2D Image | 7-Azaspiro[3.5]nonane | C8H15N

7-Azaspiro[3.5]nonane

  • Molecular FormulaC8H15N
  • Average mass125.211 Da
  • Monoisotopic mass125.120445 Da
  • ChemSpider ID14170405

More details:

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

766-34-7 [RN]
7-Azaspiro[3.5]nonan [German] [ACD/IUPAC Name]
7-Azaspiro[3.5]nonane [ACD/Index Name] [ACD/IUPAC Name]
7-Azaspiro[3.5]nonane [French] [ACD/IUPAC Name]
MFCD14581275 [MDL number]
[766-34-7] [RN]
4,4-trimethylene piperidine
4,4-trimethylenepiperidine
7-aza-spiro[3.5]non-7-yl
7-Aza-Spiro[3.5]Nonane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 186.1±8.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.2±3.0 kJ/mol
    Flash Point: 59.3±16.5 °C
    Index of Refraction: 1.500
    Molar Refractivity: 38.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -1.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 33.3±5.0 dyne/cm
    Molar Volume: 131.5±5.0 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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.61  (Modified Grain method)
    Subcooled liquid VP: 0.675 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):  8090
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-005  atm-m3/mole
   Group Method:   1.65E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -3.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6578
   Biowin2 (Non-Linear Model)     :   0.6496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5786
   Biowin6 (MITI Non-Linear Model):   0.6640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1610
 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):  90 Pa (0.675 mm Hg)
  Log Koa (Koawin est  ): 5.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-008 
       Octanol/air (Koa) model:  9.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-006 
       Mackay model           :  2.67E-006 
       Octanol/air (Koa) model:  7.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3811 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.5
      Log Koc:  2.722 

 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 = 1.177 (BCF = 15.04)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      398.2  hours   (16.59 days)
    Half-Life from Model Lake :       4438  hours   (184.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           2.9          1000       
   Water     24              900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 912 hr

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