ChemSpider 2D Image | MFCD00857624 | C24H22N4O

MFCD00857624

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID1260472
  • Double-bond stereo - Double-bond stereo


More details:






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

4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-2-[(4-methylphenyl)amino]-3-[(E)-[(4-methylphenyl)imino]methyl]- [ACD/Index Name]
9-Methyl-2-[(4-methylphenyl)amino]-3-{(E)-[(4-methylphenyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
9-Methyl-2-[(4-methylphenyl)amino]-3-{(E)-[(4-methylphenyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
9-Méthyl-2-[(4-méthylphényl)amino]-3-{(E)-[(4-méthylphényl)imino]méthyl}-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
9-methyl-3-{(E)-[(4-methylphenyl)imino]methyl}-2-(4-toluidino)-4H-pyrido[1,2-a]pyrimidin-4-one
MFCD00857624
(E)-9-methyl-2-(p-tolylamino)-3-((p-tolylimino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
3-[(1E)-2-(4-methylphenyl)-2-azavinyl]-9-methyl-2-[(4-methylphenyl)amino]-5-hydropyridino[1,2-a]pyrimidin-4-one
300836-56-0 [RN]
9-ME-3-(((4-ME-PHENYL)IMINO)ME)-2-(4-TOLUIDINO)-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01470008 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 730.81
ACD/KOC (pH 5.5): 3899.80
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 733.57
ACD/KOC (pH 7.4): 3914.52
Polar Surface Area: 57 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 324.3±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.98  (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):  2.051
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.3813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0151  (months      )
   Biowin4 (Primary Survey Model) :   3.2559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3398
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9826
 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  ): 13.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  14.9 
   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 = 194.0845 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 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    :  1.291E+006
      Log Koc:  6.111 

 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 = 2.259 (BCF = 181.7)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.119E+008  hours   (1.716E+007 days)
    Half-Life from Model Lake : 4.493E+009  hours   (1.872E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0109          1.01         1000       
   Water     10.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  2.14            1.3e+004     0          
     Persistence Time: 2.25e+003 hr




                    

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