(2E)-2-Cyano-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydro-2-furanylmethyl)acrylamide

Molecular FormulaC₂₈H₃₀N₆O₃
Average mass498.576 Da
Monoisotopic mass498.237946 Da
ChemSpider ID4748563

- Double-bond stereo

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Names and Synonyms

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

(2E)-2-Cyan-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydro-2-furanylmethyl)acrylamid [German] [ACD/IUPAC Name]

(2E)-2-Cyano-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydro-2-furanylmethyl)acrylamide [ACD/IUPAC Name]

(2E)-2-Cyano-3-[9-méthyl-4-oxo-2-(4-phényl-1-pipérazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(tétrahydro-2-furanylméthyl)acrylamide [French] [ACD/IUPAC Name]

(2E)-2-Cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydrofuran-2-ylmethyl)acrylamide

2-Propenamide, 2-cyano-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(tetrahydro-2-furanyl)methyl]-, (2E)- [ACD/Index Name]

(2E)-2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide

(2E)-2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(oxolan-2-yl)methyl]prop-2-enamide

(2E)-2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazinyl)(5-hydropyridino[1,2-a]pyrimidin-3-yl)]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

796881-52-2 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.671
Molar Refractivity:	141.6±0.5 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	0.73
ACD/LogD (pH 5.5):	-0.97
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-0.29
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	4.24
Polar Surface Area:	101 Å²
Polarizability:	56.2±0.5 10^-24cm³
Surface Tension:	55.4±7.0 dyne/cm
Molar Volume:	378.9±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-018  (Modified Grain method)
    Subcooled liquid VP: 9.01E-015 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):  11.6
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98065 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 :   7.45E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -19.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6077
   Biowin2 (Non-Linear Model)     :   0.4698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3482
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1139
 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):  1.2E-012 Pa (9.01E-015 mm Hg)
  Log Koa (Koawin est  ): 21.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+006 
       Octanol/air (Koa) model:  5.08E+008 
   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 = 407.0691 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.918 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.305500 E-17 cm3/molecule-sec
      Half-Life =     0.216 Days (at 7E11 mol/cm3)
      Half-Life =      5.184 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    :  6.904E+004
      Log Koc:  4.839 

 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 = 0.683 (BCF = 4.825)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.755E+018  hours   (7.312E+016 days)
    Half-Life from Model Lake : 1.914E+019  hours   (7.976E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.08e-006       0.562        1000       
   Water     29              4.32e+003    1000       
   Soil      70.9            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.54e+003 hr

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(2E)-2-Cyano-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydro-2-furanylmethyl)acrylamide

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