Found 3102 results

Search term: MF = 'C_{21}H_{17}N_{3}O_{2}'
ChemSpider 2D Image | 2-(4-methoxyphenyl)-3-(6-methylpyridin-2-yl)quinazolin-4-one | C21H17N3O2

2-(4-methoxyphenyl)-3-(6-methylpyridin-2-yl)quinazolin-4-one

  • Molecular FormulaC21H17N3O2
  • Average mass343.379 Da
  • Monoisotopic mass343.132080 Da
  • ChemSpider ID724424

More details:

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

2-(4-Methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-3-(6-méthyl-2-pyridinyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-3-(6-methylpyridin-2-yl)-3,4-dihydroquinazolin-4-one
2-(4-Methoxy-phenyl)-3-(6-methyl-pyridin-2-yl)-3H-quinazolin-4-one
2-(4-methoxyphenyl)-3-(6-methylpyridin-2-yl)quinazolin-4(3H)-one
2-(4-methoxyphenyl)-3-(6-methylpyridin-2-yl)quinazolin-4-one
4(3H)-Quinazolinone, 2-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)- [ACD/Index Name]
2-(4-methoxyphenyl)-3-(6-methyl(2-pyridyl))-3-hydroquinazolin-4-one
381705-32-4 [RN]

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

BAS 01816883 [DBID]
BIM-0043482.P001 [DBID]
CBMicro_043476 [DBID]
ZINC00351437 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 542.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.7±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 101.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 80.68
    ACD/KOC (pH 5.5): 798.13
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.58
    ACD/KOC (pH 7.4): 826.83
    Polar Surface Area: 55 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 278.7±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  0.2668
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -12.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8262
   Biowin2 (Non-Linear Model)     :   0.8820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0390  (months      )
   Biowin4 (Primary Survey Model) :   3.5476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4138
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 17.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  6.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0331 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.125E+004
      Log Koc:  4.615 

 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 = 3.272 (BCF = 1872)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.346E+010  hours   (3.477E+009 days)
    Half-Life from Model Lake : 9.104E+011  hours   (3.794E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       5.81e-006       7.54         1000       
   Water     5.5             1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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