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

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

  • Molecular FormulaC24H26N4O3
  • Average mass418.488 Da
  • Monoisotopic mass418.200500 Da
  • ChemSpider ID4086460

More details:

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

1-(3-Methoxypropyl)-9-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
1-(3-Methoxypropyl)-9-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
1-(3-Méthoxypropyl)-9-méthyl-4-oxo-N-(2-phényléthyl)-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, 1,4-dihydro-1-(3-methoxypropyl)-9-methyl-4-oxo-N-(2-phenylethyl)- [ACD/Index Name]
1-(3-Methoxy-propyl)-8-methyl-4-oxo-1,4-dihydro-1,4a,9-triaza-cyclopenta[b]naphthalene-2-carboxylic acid phenethyl-amide
1-(3-methoxypropyl)-9-methyl-4-oxo-N-phenethyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
6-(3-methoxypropyl)-10-methyl-2-oxo-N-(2-phenylethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
900870-38-4 [RN]
AC1NJWD1
AGN-PC-0LJ569
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05246731 [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: 2.22
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.46
    ACD/KOC (pH 5.5): 1253.53
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.46
    ACD/KOC (pH 7.4): 1253.53
    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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-011 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):  25.08
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.633E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -12.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5987
   Biowin2 (Non-Linear Model)     :   0.3042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8496  (months      )
   Biowin4 (Primary Survey Model) :   3.2934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1544
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3618
 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):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 14.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  124 
   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 = 201.1750 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.615000 E-17 cm3/molecule-sec
      Half-Life =     0.204 Days (at 7E11 mol/cm3)
      Half-Life =      4.898 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    :  6.331E+004
      Log Koc:  4.801 

 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 = 1.078 (BCF = 11.96)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+011  hours   (5.046E+009 days)
    Half-Life from Model Lake : 1.321E+012  hours   (5.505E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.00725         1.01         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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