ChemSpider 2D Image | 4-Azaspiro[2.4]heptan-5-one | C6H9NO

4-Azaspiro[2.4]heptan-5-one

  • Molecular FormulaC6H9NO
  • Average mass111.142 Da
  • Monoisotopic mass111.068413 Da
  • ChemSpider ID8853547

More details:

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

308266-51-5 [RN]
4-Azaspiro[2.4]heptan-5-on [German] [ACD/IUPAC Name]
4-Azaspiro[2.4]heptan-5-one [ACD/Index Name] [ACD/IUPAC Name]
4-Azaspiro[2.4]heptan-5-one [French] [ACD/Index Name] [ACD/IUPAC Name]
[308266-51-5] [RN]
31588-79-1 [RN]
4-Azaspiro[2.4]heptan-5-one?
MFCD15146411 [MDL number]

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

CCRIS 4693 [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: 302.6±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 169.3±4.2 °C
    Index of Refraction: 1.530
    Molar Refractivity: 29.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.07
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.71
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.71
    Polar Surface Area: 29 Å2
    Polarizability: 11.7±0.5 10-24cm3
    Surface Tension: 40.4±5.0 dyne/cm
    Molar Volume: 95.6±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00442  (Modified Grain method)
    Subcooled liquid VP: 0.0132 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):  4.529e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9386e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7209
   Biowin2 (Non-Linear Model)     :   0.9167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6546
   Biowin6 (MITI Non-Linear Model):   0.8246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5461
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 6.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  1.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9754 E-12 cm3/molecule-sec
      Half-Life =     1.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.64
      Log Koc:  1.713 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.511E+004  hours   (2296 days)
    Half-Life from Model Lake : 6.013E+005  hours   (2.505E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.144           28.6         1000       
   Water     45.3            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 943 hr

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