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

Molecular FormulaC₂₃H₂₀N₆O
Average mass396.444 Da
Monoisotopic mass396.169861 Da
ChemSpider ID1428525

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Names and Synonyms

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

{[2-(4-Benzyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylen}malononitril [German] [ACD/IUPAC Name]

{[2-(4-Benzyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}malononitrile [ACD/IUPAC Name]

{[2-(4-Benzyl-1-pipérazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]

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

Propanedinitrile, 2-[[4-oxo-2-[4-(phenylmethyl)-1-piperazinyl]-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]- [ACD/Index Name]

({4-oxo-2-[4-benzylpiperazinyl]-5-hydropyridino[1,2-a]pyrimidin-3-yl}methylene)methane-1,1-dicarbonitrile

{[2-(4-benzylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}propanedinitrile

2-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile

2-[2-(4-Benzyl-piperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-ylmethylene]-malononitrile

796881-06-6 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	494.7±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	76.2±3.0 kJ/mol
Flash Point:	253.0±31.5 °C
Index of Refraction:	1.668
Molar Refractivity:	118.0±0.5 cm³
#H bond acceptors:	7
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	1.36
ACD/LogD (pH 5.5):	-0.63
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.33
ACD/LogD (pH 7.4):	-0.20
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	3.60
Polar Surface Area:	87 Å²
Polarizability:	46.8±0.5 10^-24cm³
Surface Tension:	55.9±7.0 dyne/cm
Molar Volume:	316.5±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  345.8
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1544e+005 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 :   7.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.260E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -17.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.351
      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)    :  -0.2718
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9955
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 18.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  5.51E+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 = 280.3867 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.466 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.812025 E-17 cm3/molecule-sec
      Half-Life =     1.411 Days (at 7E11 mol/cm3)
      Half-Life =     33.871 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    :  8.078E+005
      Log Koc:  5.907 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.617E+016  hours   (6.737E+014 days)
    Half-Life from Model Lake : 1.764E+017  hours   (7.349E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5e-008          0.891        1000       
   Water     49.2            4.32e+003    1000       
   Soil      50.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.63e+003 hr

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

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