ChemSpider 2D Image | 2-(Benzylamino)-3-[(E)-(benzylimino)methyl]-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one | C24H22N4O

2-(Benzylamino)-3-[(E)-(benzylimino)methyl]-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID1258136
  • Double-bond stereo - Double-bond stereo


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

2-(Benzylamino)-3-[(E)-(benzylimino)methyl]-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-(Benzylamino)-3-[(E)-(benzylimino)methyl]-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-(Benzylamino)-3-[(E)-(benzylimino)méthyl]-9-méthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-2-[(phenylmethyl)amino]-3-[(E)-[(phenylmethyl)imino]methyl]- [ACD/Index Name]
(E)-2-(benzylamino)-3-((benzylimino)methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
2-(Benzylamino)-3-[(benzylimino)methyl]-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-Benzylamino-3-(benzylimino-methyl)-9-methyl-pyrido[1,2-a]pyrimidin-4-one
3-((1E)-3-phenyl-2-azaprop-1-enyl)-9-methyl-2-[benzylamino]-5-hydropyridino[1,2-a]pyrimidin-4-one
303024-37-5 [RN]
c24h22n4o
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01464430 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 548.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.6±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 149.81
ACD/KOC (pH 5.5): 1126.42
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.23
ACD/KOC (pH 7.4): 1640.87
Polar Surface Area: 57 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 326.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  13.97
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1856
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3267
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5531
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  18.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.2464 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.526E+006
      Log Koc:  6.877 

 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 = 1.508 (BCF = 32.22)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.852E+009  hours   (2.022E+008 days)
    Half-Life from Model Lake : 5.293E+010  hours   (2.205E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00239         0.923        1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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