ChemSpider 2D Image | 1-Benzyl-2-[(4-ethyl-1-piperazinyl)carbonyl]pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one | C24H25N5O2

1-Benzyl-2-[(4-ethyl-1-piperazinyl)carbonyl]pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC24H25N5O2
  • Average mass415.488 Da
  • Monoisotopic mass415.200836 Da
  • ChemSpider ID580672

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

1-Benzyl-2-[(4-ethyl-1-piperazinyl)carbonyl]pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
1-Benzyl-2-[(4-ethyl-1-piperazinyl)carbonyl]pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
1-Benzyl-2-[(4-éthyl-1-pipérazinyl)carbonyl]pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one, 2-[(4-ethyl-1-piperazinyl)carbonyl]-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-2-(4-ethylpiperazine-1-carbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
1-benzyl-2-[(4-ethylpiperazin-1-yl)carbonyl]pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
6-benzyl-5-(4-ethylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
900282-56-6 [RN]
AC1LDHQF
AGN-PC-0JUNPQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083660 [DBID]
SMR000048657 [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: 648.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 346.0±34.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 120.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.11
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.00
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.31
    ACD/KOC (pH 7.4): 123.68
    Polar Surface Area: 61 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 317.7±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-010 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):  295.4
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1366.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.401E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -16.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8924
   Biowin2 (Non-Linear Model)     :   0.8863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9375  (months      )
   Biowin4 (Primary Survey Model) :   3.3746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2114
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5640
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 17.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  1.87E+005 
   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 = 217.6209 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  5.283E+005
      Log Koc:  5.723 

 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 = 0.123 (BCF = 1.328)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.161E+015  hours   (1.317E+014 days)
    Half-Life from Model Lake : 3.448E+016  hours   (1.437E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.36e-008       1.14         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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