ChemSpider 2D Image | 5-(4-Methoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione | C21H15N3O4

5-(4-Methoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID2401384

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

1H-Indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione, 5,11-dihydro-5-(4-methoxyphenyl)- [ACD/Index Name]
5-(4-Methoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-2,4,6(3H)-trion [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-5,11-dihydro-1H-indéno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione [French] [ACD/IUPAC Name]
6H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-one, 5,11-dihydro-2,4-dihydroxy-5-(4-methoxyphenyl)-
2,4-dihydroxy-5-(4-methoxyphenyl)-5,11-dihydro-6H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-one
2,4-Dihydroxy-5-(4-methoxy-phenyl)-5,11-dihydro-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-one
2,4-dihydroxy-5-(4-methoxyphenyl)-5H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6(11H)-one
24680-26-0 [RN]
5-(4-methoxyphenyl)-1,3,5,11-tetrahydroindeno[3,2-b]pyrimidino[5,4-e]pyridine-2,4,6-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04085755 [DBID]
ChemDiv3_014377 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 630.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 335.1±34.3 °C
    Index of Refraction: 1.776
    Molar Refractivity: 98.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.59
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 96.4±5.0 dyne/cm
    Molar Volume: 236.4±5.0 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) =  2.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  672.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  293.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.48E-016  (Modified Grain method)
        Subcooled liquid VP: 9.11E-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):  74.41
           log Kow used: 2.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.2395 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Imides
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.50E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.259E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.08  (KowWin est)
      Log Kaw used:  -16.212  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.292
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9170
       Biowin2 (Non-Linear Model)     :   0.7666
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2431  (months      )
       Biowin4 (Primary Survey Model) :   3.3387  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0040
       Biowin6 (MITI Non-Linear Model):   0.0058
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1249
     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):  1.21E-010 Pa (9.11E-013 mm Hg)
      Log Koa (Koawin est  ): 18.292
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.47E+004 
           Octanol/air (Koa) model:  4.81E+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 = 132.2780 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.970 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
          Half-Life =     0.077 Days (at 7E11 mol/cm3)
          Half-Life =      1.860 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    :  3956
          Log Koc:  3.597 
    
     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 = 0.063 (BCF = 1.157)
           log Kow used: 2.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.542E+014  hours   (3.143E+013 days)
        Half-Life from Model Lake : 8.228E+015  hours   (3.428E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.33  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.23  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       2.19e-005       0.95         1000       
       Water     21.5            1.44e+003    1000       
       Soil      78.4            2.88e+003    1000       
       Sediment  0.0938          1.3e+004     0          
         Persistence Time: 1.97e+003 hr
    
    
    
    
                        

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