ChemSpider 2D Image | 2-Azaspiro[5.5]undec-1-ene | C10H17N

2-Azaspiro[5.5]undec-1-ene

  • Molecular FormulaC10H17N
  • Average mass151.249 Da
  • Monoisotopic mass151.136093 Da
  • ChemSpider ID1454032

More details:

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

2-Azaspiro[5.5]undec-1-en [German] [ACD/IUPAC Name]
2-Azaspiro[5.5]undec-1-ene [ACD/Index Name] [ACD/IUPAC Name]
2-Aza-spiro[5.5]undec-1-ene
2-Azaspiro[5.5]undéc-1-ène [French] [ACD/IUPAC Name]
67625-76-7 [RN]

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

BAS 00690998 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 258.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 102.1±20.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 47.1±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 12.38
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 25.20
    ACD/KOC (pH 7.4): 254.22
    Polar Surface Area: 12 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 146.4±7.0 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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.166  (Modified Grain method)
    Subcooled liquid VP: 0.18 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):  6.131
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.388E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -0.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.2969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5000
   Biowin6 (MITI Non-Linear Model):   0.5795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4188
 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):  24 Pa (0.18 mm Hg)
  Log Koa (Koawin est  ): 5.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-007 
       Octanol/air (Koa) model:  4.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-006 
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  3.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4264 E-12 cm3/molecule-sec
      Half-Life =     0.797 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 2.985 (BCF = 966.2)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0091 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.334  hours
    Half-Life from Model Lake :      117.7  hours   (4.903 days)

 Removal In Wastewater Treatment:
    Total removal:              88.13  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    53.06  percent
    Total to Air:               34.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            19.1         1000       
   Water     8.25            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 950 hr

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