ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)ethyl]-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide | C21H20N4O3

N-[2-(4-Methoxyphenyl)ethyl]-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide

  • Molecular FormulaC21H20N4O3
  • Average mass376.409 Da
  • Monoisotopic mass376.153534 Da
  • ChemSpider ID2892769

More details:

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

N-[2-(4-Methoxyphenyl)ethyl]-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)ethyl]-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)éthyl]-1-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, 1,4-dihydro-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo- [ACD/Index Name]
1-Methyl-4-oxo-1,4-dihydro-1,4a,9-triaza-cyclopenta[b]naphthalene-2-carboxylic acid [2-(4-methoxy-phenyl)-ethyl]-amide
864853-65-6 [RN]
E201-0099
N-(4-methoxyphenethyl)-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide

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

NCGC00121061-01 [DBID]
ZINC02917074 [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: 1.660
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.69
    ACD/KOC (pH 5.5): 272.13
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.69
    ACD/KOC (pH 7.4): 272.14
    Polar Surface Area: 76 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 286.8±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  17.73
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.162E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1752
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1259  (months      )
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1012
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1478
 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):  7.64E-009 Pa (5.73E-011 mm Hg)
  Log Koa (Koawin est  ): 16.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  393 
       Octanol/air (Koa) model:  1.23E+004 
   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 = 151.1617 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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
   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    :  2.681E+004
      Log Koc:  4.428 

 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 = 1.448 (BCF = 28.08)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.774E+012  hours   (1.572E+011 days)
    Half-Life from Model Lake : 4.117E+013  hours   (1.715E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       4.43e-005       1.62         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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