ChemSpider 2D Image | 4-Oxo-2-[4-(2-pyridinyl)-1-piperazinyl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile | C19H24N6O

4-Oxo-2-[4-(2-pyridinyl)-1-piperazinyl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

  • Molecular FormulaC19H24N6O
  • Average mass352.434 Da
  • Monoisotopic mass352.201172 Da
  • ChemSpider ID12746793

More details:

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

1,3-Diazaspiro[5.5]undec-2-ene-5-carbonitrile, 4-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
1,3-diazaspiro[5.5]undeca-1,3-diene-5-carbonitrile, 4-hydroxy-2-[4-(2-pyridinyl)-1-piperazinyl]-
4-Oxo-2-[4-(2-pyridinyl)-1-piperazinyl]-1,3-diazaspiro[5.5]undec-1-en-5-carbonitril [German] [ACD/IUPAC Name]
4-Oxo-2-[4-(2-pyridinyl)-1-piperazinyl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile [ACD/IUPAC Name]
4-Oxo-2-[4-(2-pyridinyl)-1-pipérazinyl]-1,3-diazaspiro[5.5]undéc-1-ène-5-carbonitrile [French] [ACD/IUPAC Name]
4-Hydroxy-2-(4-pyridin-2-yl-piperazin-1-yl)-1,3-diaza-spiro[5.5]undeca-1,3-diene-5-carbonitrile
4-hydroxy-2-[4-(pyridin-2-yl)piperazin-1-yl]-1,3-diazaspiro[5.5]undeca-1,3-diene-5-carbonitrile
4-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
4-Oxo-2-(4-pyridin-2-yl-piperazin-1-yl)-1,3-diaza-spiro[5.5]undec-2-ene-5-carbonitrile
4-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 584.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.1±32.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 100.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.42
    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: 85 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 259.5±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-014  (Modified Grain method)
    Subcooled liquid VP: 3.93E-011 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):  1102
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -20.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3430
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6568  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0926
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3543
 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):  5.24E-009 Pa (3.93E-011 mm Hg)
  Log Koa (Koawin est  ): 20.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  573 
       Octanol/air (Koa) model:  8.95E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9513 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.038E+005
      Log Koc:  5.016 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.618E+018  hours   (1.924E+017 days)
    Half-Life from Model Lake : 5.038E+019  hours   (2.099E+018 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       8.51e-011       1.78         1000       
   Water     51.3            4.32e+003    1000       
   Soil      48.6            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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