(2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(4-morpholinylcarbonyl)acrylonitrile

Molecular FormulaC₂₄H₂₂N₄O₅
Average mass446.455 Da
Monoisotopic mass446.159027 Da
ChemSpider ID4718850

- Double-bond stereo

More details:

Names and Synonyms

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

(2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(4-morpholinylcarbonyl)acrylonitril [German] [ACD/IUPAC Name]

(2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(4-morpholinylcarbonyl)acrylonitrile [ACD/IUPAC Name]

(2E)-3-[2-(4-Méthoxyphénoxy)-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(4-morpholinylcarbonyl)acrylonitrile [French] [ACD/IUPAC Name]

(2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(morpholin-4-ylcarbonyl)acrylonitrile

4-Morpholinepropanenitrile, α-[[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-β-oxo-, (αE)- [ACD/Index Name]

(2E)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]-2-(morpholin-4-ylcarbonyl)prop-2-enenitrile

(2E)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(morpholin-4-ylcarbonyl)prop-2-enenitrile

(2E)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(E)-morpholine-4-carbonyl]prop-2-enenitrile

(E)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

620112-13-2 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	571.0±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	85.6±3.0 kJ/mol
Flash Point:	299.1±32.9 °C
Index of Refraction:	1.633
Molar Refractivity:	121.3±0.5 cm³
#H bond acceptors:	9
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	1.33
ACD/LogD (pH 5.5):	1.32
ACD/BCF (pH 5.5):	5.94
ACD/KOC (pH 5.5):	124.61
ACD/LogD (pH 7.4):	1.32
ACD/BCF (pH 7.4):	5.94
ACD/KOC (pH 7.4):	124.61
Polar Surface Area:	104 Å²
Polarizability:	48.1±0.5 10^-24cm³
Surface Tension:	51.6±7.0 dyne/cm
Molar Volume:	339.9±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-015  (Modified Grain method)
    Subcooled liquid VP: 3.17E-012 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):  44.74
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2894.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.712E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -17.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1788
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8968  (months      )
   Biowin4 (Primary Survey Model) :   3.6938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2381
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5159
 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):  4.23E-010 Pa (3.17E-012 mm Hg)
  Log Koa (Koawin est  ): 19.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+003 
       Octanol/air (Koa) model:  2.83E+006 
   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 = 198.7398 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.751000 E-17 cm3/molecule-sec
      Half-Life =     0.199 Days (at 7E11 mol/cm3)
      Half-Life =      4.782 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    :  3372
      Log Koc:  3.528 

 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 = 0.454 (BCF = 2.844)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+016  hours   (7.682E+014 days)
    Half-Life from Model Lake : 2.011E+017  hours   (8.38E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       3.52e-007       1.02         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

(2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(4-morpholinylcarbonyl)acrylonitrile

More details:

Search ChemSpider:

Search Google: