ChemSpider 2D Image | Methyl (2E)-2-cyano-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate | C17H16N4O4

Methyl (2E)-2-cyano-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate

  • Molecular FormulaC17H16N4O4
  • Average mass340.333 Da
  • Monoisotopic mass340.117157 Da
  • ChemSpider ID825713

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyano-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-cyano-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate [ACD/IUPAC Name]
Methyl (2E)-2-cyano-3-[2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate
Methyl-(2E)-2-cyan-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylat [German] [ACD/IUPAC Name]
(E)-methyl 2-cyano-3-(2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylate
2-Cyano-3-(2-morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-acrylic acid methyl ester
796877-72-0 [RN]
methyl (2E)-2-cyano-3-(2-morpholin-4-yl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl))prop-2-enoate
methyl (2E)-2-cyano-3-[2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00551582 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 466.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.8±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 90.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.00
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.00
    Polar Surface Area: 95 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 250.4±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-011  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  427.1
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.969E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -15.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7242
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1872  (months      )
   Biowin4 (Primary Survey Model) :   3.4282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2685
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8193
 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):  1.27E-006 Pa (9.49E-009 mm Hg)
  Log Koa (Koawin est  ): 14.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.1541 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.993750 E-17 cm3/molecule-sec
      Half-Life =     1.153 Days (at 7E11 mol/cm3)
      Half-Life =     27.677 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138
      Log Koc:  2.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.606E+013  hours   (3.169E+012 days)
    Half-Life from Model Lake : 8.298E+014  hours   (3.457E+013 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       2.26e-008       0.997        1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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