ChemSpider 2D Image | 8,8-Dimethyl-5-phenyl-8,9-dihydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione | C19H17N3O3

8,8-Dimethyl-5-phenyl-8,9-dihydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione

  • Molecular FormulaC19H17N3O3
  • Average mass335.357 Da
  • Monoisotopic mass335.126984 Da
  • ChemSpider ID4498669

More details:

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

8,8-Dimethyl-5-phenyl-8,9-dihydropyrimido[4,5-b]chinolin-2,4,6(1H,3H,7H)-trion [German] [ACD/IUPAC Name]
8,8-Diméthyl-5-phényl-8,9-dihydropyrimido[4,5-b]quinoléine-2,4,6(1H,3H,7H)-trione [French] [ACD/IUPAC Name]
8,8-Dimethyl-5-phenyl-8,9-dihydropyrimido[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, 8,9-dihydro-8,8-dimethyl-5-phenyl- [ACD/Index Name]
2,4-Dihydroxy-8,8-dimethyl-5-phenyl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one
2,4-dihydroxy-8,8-dimethyl-5-phenyl-8,9-dihydropyrimido[4,5-b]quinolin-6(7H)-one
22288-57-9 [RN]
8,8-dimethyl-5-phenyl-1,3,7,8,9-pentahydropyrimidino[4,5-b]quinoline-2,4,6-trione
8,8-dimethyl-5-phenyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[4,5-b]quinoline-2,4,6-trione
8,8-dimethyl-5-phenyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00478150 [DBID]
BIM-0026920.P001 [DBID]
CBMicro_027051 [DBID]
EU-0042853 [DBID]
MLS000102962 [DBID]
MLS000107585 [DBID]
SMR000015421 [DBID]
ZINC00320424 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.65
    ACD/KOC (pH 5.5): 1508.69
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 186.67
    ACD/KOC (pH 7.4): 1454.28
    Polar Surface Area: 88 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 261.6±3.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  8.089
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4390
   Biowin2 (Non-Linear Model)     :   0.0395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9564  (months      )
   Biowin4 (Primary Survey Model) :   3.1058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1278
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0911
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 18.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  1.63E+006 
   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 =  35.7699 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  602.5
      Log Koc:  2.780 

 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 = 1.140 (BCF = 13.8)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.659E+013  hours   (4.025E+012 days)
    Half-Life from Model Lake : 1.054E+015  hours   (4.391E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       6.45e-006       7.18         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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