ChemSpider 2D Image | {[9-Methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}malononitrile | C23H20N6O

{[9-Methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}malononitrile

  • Molecular FormulaC23H20N6O
  • Average mass396.444 Da
  • Monoisotopic mass396.169861 Da
  • ChemSpider ID1427285

More details:

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

{[9-Methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[9-Methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}malononitrile [ACD/IUPAC Name]
{[9-Méthyl-4-oxo-2-(4-phényl-1-pipérazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
{[9-Methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}malononitrile
Propanedinitrile, 2-[[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]- [ACD/Index Name]
{[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}propanedinitrile
{[9-methyl-4-oxo-2-(4-phenylpiperazinyl)-5-hydropyridino[1,2-a]pyrimidin-3-yl]methylene}methane-1,1-dicarbonitrile
2-[[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
2-{[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}propanedinitrile
796877-25-3 [RN]

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

ZINC02199730 [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: 514.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 117.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.51
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.53
    Polar Surface Area: 87 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 315.6±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-014  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  51.19
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38787 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.555E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -15.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1005
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6165  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2219
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9942
 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):  2.85E-009 Pa (2.14E-011 mm Hg)
  Log Koa (Koawin est  ): 17.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  1.16E+005 
   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 = 376.3462 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.463 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.267025 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.222 Hrs
   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    :  1.644E+005
      Log Koc:  5.216 

 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 = 0.683 (BCF = 4.819)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.554E+014  hours   (1.481E+013 days)
    Half-Life from Model Lake : 3.877E+015  hours   (1.616E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.37e-006       0.603        1000       
   Water     29              4.32e+003    1000       
   Soil      70.9            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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