ChemSpider 2D Image | 7,9-Dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile | C11H11N3O2

7,9-Dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile

  • Molecular FormulaC11H11N3O2
  • Average mass217.224 Da
  • Monoisotopic mass217.085129 Da
  • ChemSpider ID304674

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

42940-56-7 [RN]
7,9-Dioxo-8-azaspiro[4.5]decan-6,10-dicarbonitril [German] [ACD/IUPAC Name]
7,9-Dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile [ACD/IUPAC Name]
7,9-Dioxo-8-azaspiro[4.5]décane-6,10-dicarbonitrile [French] [ACD/IUPAC Name]
8-Azaspiro[4.5]decane-6,10-dicarbonitrile, 7,9-dioxo- [ACD/Index Name]
[42940-56-7] [RN]
6,10-Dicyano-8-azaspiro[4,5]decane-7,9-dione
7,9-DIOXO-8-AZASPIRO(4.5)DECANE-6,10-DICARBONITRILE
7,9-Dioxo-8-aza-spiro[4.5]decane-6,10-dicarbonitrile
AC1L7YUZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-319/13364017 [DBID]
BAS 00613441 [DBID]
NSC400097 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 558.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.4±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 52.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 94 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 164.0±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-011  (Modified Grain method)
    Subcooled liquid VP: 4.4E-009 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):  1637
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7905e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0742
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3806
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1007
 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):  5.87E-007 Pa (4.4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7975 E-12 cm3/molecule-sec
      Half-Life =     1.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222.9
      Log Koc:  2.348 

 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 = 0.267 (BCF = 1.849)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+011  hours   (4.534E+009 days)
    Half-Life from Model Lake : 1.187E+012  hours   (4.946E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.95e-005       26.2         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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