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Search term: MF = 'C_{25}H_{19}N_{3}O_{2}'
ChemSpider 2D Image | 10-Methyl-2-(3-methylphenyl)-3-phenylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione | C25H19N3O2

10-Methyl-2-(3-methylphenyl)-3-phenylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione

  • Molecular FormulaC25H19N3O2
  • Average mass393.437 Da
  • Monoisotopic mass393.147736 Da
  • ChemSpider ID1533215

More details:

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

10-Methyl-2-(3-methylphenyl)-3-phenylpyrimido[4,5-b]chinolin-4,5(3H,10H)-dion [German] [ACD/IUPAC Name]
10-Méthyl-2-(3-méthylphényl)-3-phénylpyrimido[4,5-b]quinoléine-4,5(3H,10H)-dione [French] [ACD/IUPAC Name]
10-Methyl-2-(3-methylphenyl)-3-phenylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-4,5(3H,10H)-dione, 10-methyl-2-(3-methylphenyl)-3-phenyl- [ACD/Index Name]
10-methyl-2-(3-methylphenyl)-3-phenyl-3,10-dihydropyrimidino[4,5-b]quinoline-4,5-dione
10-methyl-2-(3-methylphenyl)-3-phenylpyrimido[4,5-b]quinoline-4,5-dione
883962-63-8 [RN]

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

ZINC02435005 [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: 540.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.8±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 117.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 4.71
    ACD/KOC (pH 5.5): 37.31
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 103.71
    ACD/KOC (pH 7.4): 821.04
    Polar Surface Area: 53 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 311.3±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  0.0454
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04465 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 :   7.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.557E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -11.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7547
   Biowin2 (Non-Linear Model)     :   0.4535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9454  (months      )
   Biowin4 (Primary Survey Model) :   3.1117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1501
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6723
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 17.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  3.78E+004 
   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 =  41.2016 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.115 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    :  1.432E+005
      Log Koc:  5.156 

 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 = 2.851 (BCF = 708.8)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+010  hours   (6.087E+008 days)
    Half-Life from Model Lake : 1.594E+011  hours   (6.64E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00197         5.99         1000       
   Water     3.31            1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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