ChemSpider 2D Image | 1-Benzyl-N-(3-ethoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide | C24H26N4O3

1-Benzyl-N-(3-ethoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide

  • Molecular FormulaC24H26N4O3
  • Average mass418.488 Da
  • Monoisotopic mass418.200500 Da
  • ChemSpider ID4092642

More details:

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

1-Benzyl-N-(3-ethoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
1-Benzyl-N-(3-ethoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
1-Benzyl-N-(3-éthoxypropyl)-9-méthyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide, N-(3-ethoxypropyl)-1,4-dihydro-9-methyl-4-oxo-1-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-8-methyl-4-oxo-1,4-dihydro-1,4a,9-triaza-cyclopenta[b]naphthalene-2-carboxylic acid (3-ethoxy-propyl)-amide
6-benzyl-N-(3-ethoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
902010-43-9 [RN]
MFCD06781650

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

ZINC05322669 [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: 1.634
    Molar Refractivity: 119.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 91.86
    ACD/KOC (pH 5.5): 884.78
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 91.87
    ACD/KOC (pH 7.4): 884.78
    Polar Surface Area: 76 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 334.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-014  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  2.54
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -14.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7493
   Biowin2 (Non-Linear Model)     :   0.6939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1793  (months      )
   Biowin4 (Primary Survey Model) :   3.6500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0675
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1944
 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):  9.88E-010 Pa (7.41E-012 mm Hg)
  Log Koa (Koawin est  ): 17.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+003 
       Octanol/air (Koa) model:  1.08E+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 = 174.7657 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.107E+004
      Log Koc:  4.614 

 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 = 1.974 (BCF = 94.27)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.303E+012  hours   (3.043E+011 days)
    Half-Life from Model Lake : 7.967E+013  hours   (3.32E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000185        1.15         1000       
   Water     9.28            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.741           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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