ChemSpider 2D Image | 1-Benzyl-N-(3,4-dimethoxyphenyl)-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide | C26H22N4O4

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

  • Molecular FormulaC26H22N4O4
  • Average mass454.477 Da
  • Monoisotopic mass454.164093 Da
  • ChemSpider ID4092697

More details:

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

1-Benzyl-N-(3,4-dimethoxyphenyl)-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
1-Benzyl-N-(3,4-dimethoxyphenyl)-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
1-Benzyl-N-(3,4-diméthoxyphényl)-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-(3,4-dimethoxyphenyl)-1,4-dihydro-4-oxo-1-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-4-oxo-1,4-dihydro-1,4a,9-triaza-cyclopenta[b]naphthalene-2-carboxylic acid (3,4-dimethoxy-phenyl)-amide
6-benzyl-N-(3,4-dimethoxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
902036-56-0 [RN]
MFCD06781711

    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: 1.663
    Molar Refractivity: 127.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.02
    ACD/KOC (pH 5.5): 588.89
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.02
    ACD/KOC (pH 7.4): 588.91
    Polar Surface Area: 85 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 344.9±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-016  (Modified Grain method)
    Subcooled liquid VP: 3.33E-013 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):  1.889
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.769E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -15.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3434
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9922  (months      )
   Biowin4 (Primary Survey Model) :   3.7620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0476
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0449
 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):  4.44E-011 Pa (3.33E-013 mm Hg)
  Log Koa (Koawin est  ): 19.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E+004 
       Octanol/air (Koa) model:  4.08E+006 
   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 = 238.5280 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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    :  5.367E+004
      Log Koc:  4.730 

 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 = 1.886 (BCF = 76.99)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.704E+014  hours   (1.543E+013 days)
    Half-Life from Model Lake :  4.04E+015  hours   (1.684E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       9.96e-005       1.04         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.575           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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