ChemSpider 2D Image | 3-Azaspiro[5.5]undecane | C10H19N

3-Azaspiro[5.5]undecane

  • Molecular FormulaC10H19N
  • Average mass153.265 Da
  • Monoisotopic mass153.151749 Da
  • ChemSpider ID369499

More details:

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

180-44-9 [RN]
3-Azaspiro[5.5]undecan [German] [ACD/IUPAC Name]
3-Azaspiro[5.5]undecane [ACD/Index Name] [ACD/IUPAC Name]
3-Aza-spiro[5.5]undecane
3-Azaspiro[5.5]undécane [French] [ACD/IUPAC Name]
1125-01-5 [RN]
3-Azaspiro[5,5]undecane
3-azaspiro[5,5]undecyl
3-azaspiro[5.5]undecane(wx604439)
3-azaspiro[5.5]undecyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC102514 [DBID]
NSC90790 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 223.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.0±3.0 kJ/mol
    Flash Point: 86.7±0.0 °C
    Index of Refraction: 1.494
    Molar Refractivity: 47.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.01
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.22
    Polar Surface Area: 12 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 33.5±5.0 dyne/cm
    Molar Volume: 164.6±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0593  (Modified Grain method)
    Subcooled liquid VP: 0.081 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):  896.8
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-005  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -2.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6445
   Biowin2 (Non-Linear Model)     :   0.5545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5346
   Biowin6 (MITI Non-Linear Model):   0.5852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4010
 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):  10.8 Pa (0.081 mm Hg)
  Log Koa (Koawin est  ): 6.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-007 
       Octanol/air (Koa) model:  5.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-005 
       Mackay model           :  2.22E-005 
       Octanol/air (Koa) model:  4.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2594 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1794
      Log Koc:  3.254 

 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 = 1.934 (BCF = 85.83)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      220.9  hours   (9.205 days)
    Half-Life from Model Lake :       2514  hours   (104.7 days)

 Removal In Wastewater Treatment:
    Total removal:              11.49  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.16  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           2.72         1000       
   Water     18.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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