ChemSpider 2D Image | 3-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene-6,10-dione dioxime | C9H13N3O3

3-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene-6,10-dione dioxime

  • Molecular FormulaC9H13N3O3
  • Average mass211.218 Da
  • Monoisotopic mass211.095688 Da
  • ChemSpider ID7846363

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E,10E)-N,N'-Dihydroxy-3-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-6,10-diimin [German] [ACD/IUPAC Name]
(6E,10E)-N,N'-Dihydroxy-3-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene-6,10-diimine [ACD/IUPAC Name]
(6E,10E)-N,N'-Dihydroxy-3-méthyl-1-oxa-2-azaspiro[4.5]déc-2-ène-6,10-diimine [French] [ACD/IUPAC Name]
1-Oxa-2-azaspiro[4.5]dec-2-ene-6,10-dione, 3-methyl-, dioxime, (6E,10E)- [ACD/Index Name]
3-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene-6,10-dione dioxime
(NE)-N-[(6E)-6-hydroxyimino-3-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-10-ylidene]hydroxylamine
184021-67-8 [RN]

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

NSC669983 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 444.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±6.0 kJ/mol
    Flash Point: 222.8±31.5 °C
    Index of Refraction: 1.656
    Molar Refractivity: 51.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.34
    ACD/KOC (pH 5.5): 158.85
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.34
    ACD/KOC (pH 7.4): 158.85
    Polar Surface Area: 87 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 140.2±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    Subcooled liquid VP: 3.15E-007 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):  5.214e+005
       log Kow used: -1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -9.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4631
   Biowin2 (Non-Linear Model)     :   0.1527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2307
   Biowin6 (MITI Non-Linear Model):   0.0991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0578
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 8.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  3.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.0031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3108 E-12 cm3/molecule-sec
      Half-Life =     2.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.92E+004
      Log Koc:  4.465 

 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: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+008  hours   (4.904E+006 days)
    Half-Life from Model Lake : 1.284E+009  hours   (5.35E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000406        48.3         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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