ChemSpider 2D Image | 3-(4-Methylphenyl)-2,4(1H,3H)-quinazolinedione | C15H12N2O2


  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID420170

More details:

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

2,4(1H,3H)-Quinazolinedione, 3-(4-methylphenyl)- [ACD/Index Name]
3-(4-Methylphenyl)-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-(4-Méthylphényl)-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
Quinazoline-2,4(1H,3H)-dione analog

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

AIDS093212 [DBID]
AIDS-093212 [DBID]
BIM-0025330.P001 [DBID]
CBMicro_025441 [DBID]
ZINC00439288 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 119.10
ACD/KOC (pH 5.5): 1065.50
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 119.10
ACD/KOC (pH 7.4): 1065.49
Polar Surface Area: 49 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 196.8±3.0 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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-010  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  229.9
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.5009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0688
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  7.53E-006 Pa (5.65E-008 mm Hg)
  Log Koa (Koawin est  ): 10.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.00433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2435 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  395.6
      Log Koc:  2.597 

 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 = 1.103 (BCF = 12.68)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.059E+006  hours   (1.275E+005 days)
    Half-Life from Model Lake : 3.337E+007  hours   (1.39E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.0441          4.73         1000       
   Water     19.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.39e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form