ChemSpider 2D Image | 1-{[1-(3-Methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-yl]carbonyl}-4-piperidinecarboxamide | C22H27N5O4

1-{[1-(3-Methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-yl]carbonyl}-4-piperidinecarboxamide

  • Molecular FormulaC22H27N5O4
  • Average mass425.481 Da
  • Monoisotopic mass425.206299 Da
  • ChemSpider ID4092529

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

1-{[1-(3-Methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-yl]carbonyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{[1-(3-Methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-yl]carbonyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{[1-(3-Méthoxypropyl)-9-méthyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-yl]carbonyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[1,4-dihydro-1-(3-methoxypropyl)-9-methyl-4-oxopyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-yl]carbonyl]- [ACD/Index Name]
1-(1-(3-methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carbonyl)piperidine-4-carboxamide
1-[1-(3-Methoxy-propyl)-8-methyl-4-oxo-1,4-dihydro-1,4a,9-triaza-cyclopenta[b]naphthalene-2-carbonyl]-piperidine-4-carboxylic acid amide
1-[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidine-4-carboxamide
1-{[1-(3-methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-yl]carbonyl}piperidine-4-carboxamide
902032-24-0 [RN]
AC1NKAEV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05322579 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 723.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±3.0 kJ/mol
    Flash Point: 391.1±35.7 °C
    Index of Refraction: 1.678
    Molar Refractivity: 114.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -2.31
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 35.63
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 35.63
    Polar Surface Area: 110 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 302.9±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-015  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  96.88
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0274e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -20.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.8316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0854  (months      )
   Biowin4 (Primary Survey Model) :   3.8390  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0919
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9626
 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):  5.07E-010 Pa (3.8E-012 mm Hg)
  Log Koa (Koawin est  ): 20.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+003 
       Octanol/air (Koa) model:  1.05E+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 = 170.7255 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  7859
      Log Koc:  3.895 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.966E+019  hours   (8.192E+017 days)
    Half-Life from Model Lake : 2.145E+020  hours   (8.937E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.36e-010       1.17         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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