ChemSpider 2D Image | 2-(4-methoxyphenyl)-3-(3-pyridinyl)-4-quinazolinone | C20H15N3O2

2-(4-methoxyphenyl)-3-(3-pyridinyl)-4-quinazolinone

  • Molecular FormulaC20H15N3O2
  • Average mass329.352 Da
  • Monoisotopic mass329.116425 Da
  • ChemSpider ID724426

More details:

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

2-(4-Methoxyphenyl)-3-(3-pyridinyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-3-(3-pyridinyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-3-(3-pyridinyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-3-(3-pyridinyl)-4-quinazolinone
2-(4-methoxyphenyl)-3-(pyridin-3-yl)quinazolin-4(3H)-one
2-(4-Methoxy-phenyl)-3-pyridin-3-yl-3H-quinazolin-4-one
4(3H)-Quinazolinone, 2-(4-methoxyphenyl)-3-(3-pyridinyl)- [ACD/Index Name]
2-(4-methoxyphenyl)-3-(3-pyridyl)-3-hydroquinazolin-4-one
2-(4-methoxyphenyl)-3-(3-pyridyl)quinazolin-4-one
2-(4-METHOXYPHENYL)-3-(PYRIDIN-3-YL)QUINAZOLIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01816884 [DBID]
BIM-0042984.P001 [DBID]
CBMicro_043082 [DBID]
MLS000560301 [DBID]
SMR000177071 [DBID]
ZINC00351441 [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: 527.6±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.9±31.8 °C
    Index of Refraction: 1.654
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 44.95
    ACD/KOC (pH 5.5): 521.50
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.69
    ACD/KOC (pH 7.4): 553.27
    Polar Surface Area: 55 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 263.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  3.915
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7782
   Biowin2 (Non-Linear Model)     :   0.8366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1448  (months      )
   Biowin4 (Primary Survey Model) :   3.6364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1197
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1374
 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):  2.8E-006 Pa (2.1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  3.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1023 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.547E+004
      Log Koc:  4.406 

 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 = 2.296 (BCF = 197.8)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.005E+010  hours   (3.752E+009 days)
    Half-Life from Model Lake : 9.823E+011  hours   (4.093E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       3.37e-006       8.53         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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