ChemSpider 2D Image | 1-Benzyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione | C26H25N3O4

1-Benzyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID2566963

More details:

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

1-Benzyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-2,4,6(1H,3H,7H)-trion [German] [ACD/IUPAC Name]
1-Benzyl-5-(4-hydroxyphényl)-8,8-diméthyl-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-2,4,6(1H,3H,7H)-trione [French] [ACD/IUPAC Name]
1-Benzyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione, 5,8,9,10-tetrahydro-5-(4-hydroxyphenyl)-8,8-dimethyl-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-2-hydroxy-5-(4-hydroxyphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione
1-benzyl-5-(4-hydroxyphenyl)-8,8-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-2,4,6-trione
1-benzyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
5-(4-hydroxyphenyl)-8,8-dimethyl-1-benzyl-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quinoline-2,4,6-trione
514201-87-7 [RN]
AC1MOF57
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3254/0138312 [DBID]
EU-0050311 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 122.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.37
    ACD/KOC (pH 5.5): 1082.15
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.87
    ACD/KOC (pH 7.4): 1077.66
    Polar Surface Area: 99 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 69.7±5.0 dyne/cm
    Molar Volume: 317.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-019  (Modified Grain method)
    Subcooled liquid VP: 7.37E-016 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):  1.05
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -20.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.1028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9902  (months      )
   Biowin4 (Primary Survey Model) :   3.0097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3716
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8583
 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):  9.83E-014 Pa (7.37E-016 mm Hg)
  Log Koa (Koawin est  ): 23.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+007 
       Octanol/air (Koa) model:  4.71E+010 
   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 =  35.9684 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.083E+005
      Log Koc:  5.035 

 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 = 0.867 (BCF = 7.357)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.16E+018  hours   (2.984E+017 days)
    Half-Life from Model Lake : 7.811E+019  hours   (3.255E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       2.72e-006       7.14         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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