ChemSpider 2D Image | 3-Benzyl-2-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione | C26H21N3O3

3-Benzyl-2-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione

  • Molecular FormulaC26H21N3O3
  • Average mass423.463 Da
  • Monoisotopic mass423.158295 Da
  • ChemSpider ID1493050

More details:

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

3-Benzyl-2-(4-methoxy-phenyl)-10-methyl-3H,10H-pyrimido[4,5-b]quinoline-4,5-dione
3-Benzyl-2-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]chinolin-4,5(3H,10H)-dion [German] [ACD/IUPAC Name]
3-Benzyl-2-(4-méthoxyphényl)-10-méthylpyrimido[4,5-b]quinoléine-4,5(3H,10H)-dione [French] [ACD/IUPAC Name]
3-Benzyl-2-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-4,5(3H,10H)-dione, 2-(4-methoxyphenyl)-10-methyl-3-(phenylmethyl)- [ACD/Index Name]
2-(4-methoxyphenyl)-10-methyl-3-benzyl-3,10-dihydropyrimidino[4,5-b]quinoline-4,5-dione
3-benzyl-2-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
3-benzyl-2-(4-methoxyphenyl)-10-methyl-pyrimido[4,5-b]quinoline-4,5-quinone
883958-71-2 [RN]

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

MLS000331788 [DBID]
SMR000221312 [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: 573.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.3±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 123.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 186.95
    ACD/KOC (pH 5.5): 1469.69
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.67
    ACD/KOC (pH 7.4): 1475.35
    Polar Surface Area: 62 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 333.8±7.0 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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  0.04129
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8177
   Biowin2 (Non-Linear Model)     :   0.7423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8957  (months      )
   Biowin4 (Primary Survey Model) :   3.2140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1410
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2094
 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):  5.59E-009 Pa (4.19E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  537 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7363 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  8.542E+004
      Log Koc:  4.932 

 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 = 2.719 (BCF = 524.1)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.753E+008  hours   (3.647E+007 days)
    Half-Life from Model Lake : 9.549E+009  hours   (3.979E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0365          3.7          1000       
   Water     4.78            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  43.4            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

    Click to predict properties on the Chemicalize site


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