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

More details:






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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