ChemSpider 2D Image | 2-(p-Tolyl)quinazolin-4(3H)-one | C15H12N2O

2-(p-Tolyl)quinazolin-4(3H)-one

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID664645

More details:

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

18818-41-2 [RN]
2-(4-Methylphenyl)-3,4-Dihydroquinazolin-4-One
2-(4-Methylphenyl)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(4-Méthylphényl)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-methylphenyl)quinazolin-4-ol
2-(p-Tolyl)quinazolin-4(3H)-one
4(1H)-Quinazolinone, 2-(4-methylphenyl)- [ACD/Index Name]
4-quinazolinol, 2-(4-methylphenyl)-
[18818-41-2] [RN]
More...

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

BIM-0021581.P001 [DBID]
CBMicro_021454 [DBID]
ZINC00227681 [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: 406.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 199.9±26.8 °C
    Index of Refraction: 1.649
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 7.36
    ACD/KOC (pH 5.5): 62.03
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 113.38
    ACD/KOC (pH 7.4): 955.92
    Polar Surface Area: 41 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 194.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-010  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  29.33
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4560
   Biowin2 (Non-Linear Model)     :   0.1576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0413
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5769
 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):  1.01E-005 Pa (7.55E-008 mm Hg)
  Log Koa (Koawin est  ): 12.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1292 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.333E+004
      Log Koc:  4.368 

 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 = 1.989 (BCF = 97.45)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.769E+007  hours   (1.154E+006 days)
    Half-Life from Model Lake : 3.021E+008  hours   (1.259E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00397         5.69         1000       
   Water     11.7            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.83            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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