ChemSpider 2D Image | 2-Azaspiro[4.5]decane-1,3-dione | C9H13NO2

2-Azaspiro[4.5]decane-1,3-dione

  • Molecular FormulaC9H13NO2
  • Average mass167.205 Da
  • Monoisotopic mass167.094635 Da
  • ChemSpider ID246182

More details:

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

1197-80-4 [RN]
2-Azaspiro[4.5]decan-1,3-dion [German] [ACD/IUPAC Name]
2-Azaspiro[4.5]decane-1,3-dione [ACD/Index Name] [ACD/IUPAC Name]
2-Azaspiro[4.5]décane-1,3-dione [French] [ACD/IUPAC Name]
MFCD04037986 [MDL number]
12005-92-4 [RN]
2-Aza-spiro[4.5]decane-1,3-dione
3-Azaspiro[4.5]decane-2,4-dione
AC1L5QJT
AC1Q6EFA
More...

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

NSC130583 [DBID]
ZINC04218295 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 350.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 162.6±19.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 43.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.60
    ACD/KOC (pH 5.5): 103.74
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.60
    ACD/KOC (pH 7.4): 103.73
    Polar Surface Area: 46 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 43.7±5.0 dyne/cm
    Molar Volume: 142.4±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.46E-006 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):  4194
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -5.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4840
   Biowin2 (Non-Linear Model)     :   0.2518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4007
   Biowin6 (MITI Non-Linear Model):   0.3815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2182
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 7.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  3.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.00025 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4484 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.5
      Log Koc:  2.047 

 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 = 0.363 (BCF = 2.309)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+004  hours   (684.3 days)
    Half-Life from Model Lake : 1.793E+005  hours   (7470 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.366           12.6         1000       
   Water     38.8            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 862 hr

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