1-(3-{(1E)-2-Cyano-3-[(4-methylphenyl)amino]-3-oxo-1-propen-1-yl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide

Molecular FormulaC₂₆H₂₆N₆O₃
Average mass470.523 Da
Monoisotopic mass470.206635 Da
ChemSpider ID4756632

- Double-bond stereo

More details:

Names and Synonyms

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

1-(3-{(1E)-2-Cyan-3-[(4-methylphenyl)amino]-3-oxo-1-propen-1-yl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]

1-(3-{(1E)-2-Cyano-3-[(4-methylphenyl)amino]-3-oxo-1-propen-1-yl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide [ACD/IUPAC Name]

1-(3-{(1E)-2-Cyano-3-[(4-méthylphényl)amino]-3-oxo-1-propén-1-yl}-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]

1-(3-{(1E)-2-cyano-3-[(4-methylphenyl)amino]-3-oxoprop-1-en-1-yl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

4-Piperidinecarboxamide, 1-[3-[(1E)-2-cyano-3-[(4-methylphenyl)amino]-3-oxo-1-propen-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl]- [ACD/Index Name]

1-(3-{(1E)-2-cyano-2-[N-(4-methylphenyl)carbamoyl]vinyl}-9-methyl-4-oxo-5-hydropyridino[1,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

1-[3-(2-Cyano-2-p-tolylcarbamoyl-vinyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl]-piperidine-4-carboxylic acid amide

1-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

862194-47-6 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.677
Molar Refractivity:	132.2±0.5 cm³
#H bond acceptors:	9
#H bond donors:	3
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	1.09
ACD/LogD (pH 5.5):	1.13
ACD/BCF (pH 5.5):	4.28
ACD/KOC (pH 5.5):	98.46
ACD/LogD (pH 7.4):	1.13
ACD/BCF (pH 7.4):	4.27
ACD/KOC (pH 7.4):	98.44
Polar Surface Area:	132 Å²
Polarizability:	52.4±0.5 10^-24cm³
Surface Tension:	56.5±7.0 dyne/cm
Molar Volume:	351.3±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-019  (Modified Grain method)
    Subcooled liquid VP: 6.97E-016 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):  57.34
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -20.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3104
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5847  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1301
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5102
 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):  9.29E-014 Pa (6.97E-016 mm Hg)
  Log Koa (Koawin est  ): 22.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+007 
       Octanol/air (Koa) model:  2.97E+009 
   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 = 289.0121 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.646 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.448750 E-17 cm3/molecule-sec
      Half-Life =     0.210 Days (at 7E11 mol/cm3)
      Half-Life =      5.048 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    :  3.844E+005
      Log Koc:  5.585 

 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 = 0.219 (BCF = 1.657)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.058E+019  hours   (1.691E+018 days)
    Half-Life from Model Lake : 4.426E+020  hours   (1.844E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       9.43e-007       0.755        1000       
   Water     44.1            4.32e+003    1000       
   Soil      55.7            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+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

1-(3-{(1E)-2-Cyano-3-[(4-methylphenyl)amino]-3-oxo-1-propen-1-yl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide

More details:

Search ChemSpider:

Search Google: