ChemSpider 2D Image | MFCD00857619 | C19H20N4O2

MFCD00857619

  • Molecular FormulaC19H20N4O2
  • Average mass336.388 Da
  • Monoisotopic mass336.158630 Da
  • ChemSpider ID1451811

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(Benzylamino)-3-{(E)-[(2-hydroxyethyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-(Benzylamino)-3-{(E)-[(2-hydroxyethyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-(Benzylamino)-3-{(E)-[(2-hydroxyéthyl)imino]méthyl}-9-méthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[(E)-[(2-hydroxyethyl)imino]methyl]-9-methyl-2-[(phenylmethyl)amino]- [ACD/Index Name]
MFCD00857619
(E)-2-(benzylamino)-3-(((2-hydroxyethyl)imino)methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
2-(benzylamino)-3-((E)-{[(E)-2-hydroxyethyl]imino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
2-BENZYLAMINO-3-((2-HO-ETHYLIMINO)-METHYL)-9-METHYL-PYRIDO(1,2-A)PYRIMIDIN-4-ONE
2-Benzylamino-3-[(2-hydroxy-ethylimino)-methyl]-9-methyl-pyrido[1,2-a]pyrimidin-4-one
300591-74-6 [RN]

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

BAS 00663921 [DBID]
EU-0072639 [DBID]
ZINC02250583 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.5±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 97.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.18
    ACD/KOC (pH 5.5): 125.20
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.70
    ACD/KOC (pH 7.4): 135.76
    Polar Surface Area: 77 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 271.5±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  254
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4973.8 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 :   1.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.485E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -14.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2382
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0849
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1021
 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):  3.72E-009 Pa (2.79E-011 mm Hg)
  Log Koa (Koawin est  ): 14.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  806 
       Octanol/air (Koa) model:  65.5 
   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 = 217.7770 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.925E+004
      Log Koc:  4.284 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.562E+012  hours   (3.151E+011 days)
    Half-Life from Model Lake :  8.25E+013  hours   (3.437E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.25e-005       0.925        1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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