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

5-(4-Hydroxyphenyl)-1-methyl-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 ID2167558

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-hydroxyphenyl)-1-methyl- [ACD/Index Name]
5-(4-Hydroxyphenyl)-1-methyl-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-Hydroxyphenyl)-1-methyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione [ACD/IUPAC Name]
5-(4-Hydroxyphényl)-1-méthyl-5,11-dihydro-1H-indéno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione [French] [ACD/IUPAC Name]
375840-52-1 [RN]
5-(4-hydroxyphenyl)-1-methyl-1,3,5,11-tetrahydroindeno[2,3-e]pyrimidino[4,5-b]pyridine-2,4,6-trione
5-(4-hydroxyphenyl)-1-methyl-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H,5H,11H)-trione
5-(4-Hydroxy-phenyl)-1-methyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6-trione
AC1MFFAI
c21h15n3o4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_023694 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.778
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.98
ACD/KOC (pH 5.5): 387.39
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.13
ACD/KOC (pH 7.4): 376.02
Polar Surface Area: 99 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 86.0±5.0 dyne/cm
Molar Volume: 236.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-018  (Modified Grain method)
    Subcooled liquid VP: 1.16E-014 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):  562.9
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.837E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -18.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9009
   Biowin2 (Non-Linear Model)     :   0.4624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1270
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2222
 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):  1.55E-012 Pa (1.16E-014 mm Hg)
  Log Koa (Koawin est  ): 20.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+006 
       Octanol/air (Koa) model:  5.55E+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 = 146.3738 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 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
   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    :  1.141E+004
      Log Koc:  4.057 

 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 = -0.206 (BCF = 0.6223)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+017  hours   (8.113E+015 days)
    Half-Life from Model Lake : 2.124E+018  hours   (8.851E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.09e-005       0.903        1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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