ChemSpider 2D Image | 3-(2,4-Dimethylphenyl)-2-methyl-4(3H)-quinazolinone | C17H16N2O

3-(2,4-Dimethylphenyl)-2-methyl-4(3H)-quinazolinone

  • Molecular FormulaC17H16N2O
  • Average mass264.322 Da
  • Monoisotopic mass264.126251 Da
  • ChemSpider ID57045

More details:






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

3-(2,4-Dimethylphenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(2,4-Dimethylphenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2,4-Diméthylphényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2,4-dimethylphenyl)-2-methylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(2,4-dimethylphenyl)-2-methyl- [ACD/Index Name]
1915-80-6 [RN]
2-Methyl-3-(2',4'-dimethylphenyl)-4-chinazolinon [German]
2-Methyl-3-(2,4-dimethylphenyl)-4-quinazolone
2-Methyl-3-(2,4-xylyl)-4(3H)-quinazolinone
3-(2,4-dimethylphenyl)-2-methyl-3-hydroquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B 192 [DBID]
BRN 0887486 [DBID]
Ro 325 [DBID]
ZINC00531240 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.2±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.36
ACD/KOC (pH 5.5): 859.32
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.77
ACD/KOC (pH 7.4): 863.30
Polar Surface Area: 33 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 230.9±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  1.346
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -6.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9412
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.0604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2229
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 11.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2168 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4108
      Log Koc:  3.614 

 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 = 3.055 (BCF = 1135)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.131E+005  hours   (1.305E+004 days)
    Half-Life from Model Lake : 3.416E+006  hours   (1.423E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0272          12.7         1000       
   Water     8.97            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  15.8            8.1e+003     0          
     Persistence Time: 2.07e+003 hr




                    

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