ChemSpider 2D Image | 3-(1-Methyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl benzoate | C28H19N3O5

3-(1-Methyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl benzoate

  • Molecular FormulaC28H19N3O5
  • Average mass477.468 Da
  • Monoisotopic mass477.132477 Da
  • ChemSpider ID3498764

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-[3-(benzoyloxy)phenyl]-5,11-dihydro-1-methyl- [ACD/Index Name]
3-(1-Methyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl benzoate [ACD/IUPAC Name]
3-(1-Methyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 3-(1-méthyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indéno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phényle [French] [ACD/IUPAC Name]
3-(1-methyl-2,4,6-trioxo-1,3,5,11-tetrahydroindeno[2,3-e]pyrimidino[4,5-b]pyridin-5-yl)phenyl benzoate
Benzoic acid 3-(1-methyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)-phenyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 517.38
ACD/KOC (pH 5.5): 3048.50
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 500.11
ACD/KOC (pH 7.4): 2946.77
Polar Surface Area: 105 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 78.6±5.0 dyne/cm
Molar Volume: 316.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  781.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-019  (Modified Grain method)
    Subcooled liquid VP: 1.07E-015 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):  1.625
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10326 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.588E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -17.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0378
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2333  (months      )
   Biowin4 (Primary Survey Model) :   3.3452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1161
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3900
 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):  1.43E-013 Pa (1.07E-015 mm Hg)
  Log Koa (Koawin est  ): 20.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+007 
       Octanol/air (Koa) model:  8.22E+007 
   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 = 112.6770 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 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    :  7.202E+004
      Log Koc:  4.857 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.336E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.048  days   
  Kb Half-Life at pH 7:     240.482  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.974 (BCF = 9.413)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.619E+015  hours   (4.008E+014 days)
    Half-Life from Model Lake : 1.049E+017  hours   (4.372E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00157         1.02         1000       
   Water     10              1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.472           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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