ChemSpider 2D Image | 1-(3-{2-Cyano-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide | C26H26N6O3

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

  • Molecular FormulaC26H26N6O3
  • Average mass470.523 Da
  • Monoisotopic mass470.206635 Da
  • ChemSpider ID2934530

More details:

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

1-(3-{2-Cyan-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(3-{2-Cyano-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(3-{2-Cyano-3-oxo-3-[(2-phényléthyl)amino]-1-propén-1-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[3-[2-cyano-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl]- [ACD/Index Name]

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

ZINC02199682 [DBID]

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: 1.675
Molar Refractivity: 132.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 51.72
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.70
Polar Surface Area: 132 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 353.0±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-019  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  223.4
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82532 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 :   7.71E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.797E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -21.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4385
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6067  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1639
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1054
 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):  8.73E-014 Pa (6.55E-016 mm Hg)
  Log Koa (Koawin est  ): 22.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+007 
       Octanol/air (Koa) model:  2.46E+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 = 223.8516 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.195E+006
      Log Koc:  6.341 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+020  hours   (6.863E+018 days)
    Half-Life from Model Lake : 1.797E+021  hours   (7.487E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.84e-007       1.1          1000       
   Water     51.6            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

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