ChemSpider 2D Image | 2-[(2-Methoxyethyl)amino]-3-{(E)-[(2-methoxyethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one | C15H20N4O3

2-[(2-Methoxyethyl)amino]-3-{(E)-[(2-methoxyethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC15H20N4O3
  • Average mass304.344 Da
  • Monoisotopic mass304.153534 Da
  • ChemSpider ID2368476

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2-Methoxyethyl)amino]-3-{(E)-[(2-methoxyethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(2-Methoxyethyl)amino]-3-{(E)-[(2-methoxyethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-[(2-Méthoxyéthyl)amino]-3-{(E)-[(2-méthoxyéthyl)imino]méthyl}-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-[(2-methoxyethyl)amino]-3-[(E)-[(2-methoxyethyl)imino]methyl]- [ACD/Index Name]
(E)-2-((2-methoxyethyl)amino)-3-(((2-methoxyethyl)imino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
2-(2-Methoxy-ethylamino)-3-[(2-methoxy-ethylimino)-methyl]-pyrido[1,2-a]pyrimidin-4-one
2-[(2-methoxyethyl)amino]-3-[(1E)-[(2-methoxyethyl)imino]methyl]-4H-pyrido[1,2-a]pyrimidin-4-one
3-((1E)-4-methoxy-2-azabut-1-enyl)-2-[(2-methoxyethyl)amino]-5-hydropyridino[1,2-a]pyrimidin-4-one
331948-39-1 [RN]
MFCD01072171
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00663969 [DBID]
ZINC02713004 [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: 428.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 212.9±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 83.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -0.34
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 37.66
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.23
    ACD/KOC (pH 7.4): 40.29
    Polar Surface Area: 76 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 250.5±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) =  -1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.64E-007 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):  1.438e+004
       log Kow used: -1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8089e+005 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 :   5.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (KowWin est)
  Log Kaw used:  -12.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2719
   Biowin2 (Non-Linear Model)     :   0.0125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1421
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5841
 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):  7.52E-005 Pa (5.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.3455 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.9
      Log Koc:  2.299 

 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: -1.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+011  hours   (7.641E+009 days)
    Half-Life from Model Lake :     2E+012  hours   (8.335E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.32e-007       1.04         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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