ChemSpider 2D Image | 3-(4-Ethyl-phenyl)-2-p-tolyl-2,3-dihydro-1H-quinazolin-4-one | C23H22N2O

3-(4-Ethyl-phenyl)-2-p-tolyl-2,3-dihydro-1H-quinazolin-4-one

  • Molecular FormulaC23H22N2O
  • Average mass342.434 Da
  • Monoisotopic mass342.173218 Da
  • ChemSpider ID2366080

More details:

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

3-(4-Ethylphenyl)-2-(4-methylphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Ethylphenyl)-2-(4-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-Éthylphényl)-2-(4-méthylphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-ethylphenyl)-2-(4-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
3-(4-Ethyl-phenyl)-2-p-tolyl-2,3-dihydro-1H-quinazolin-4-one
4(1H)-Quinazolinone, 3-(4-ethylphenyl)-2,3-dihydro-2-(4-methylphenyl)- [ACD/Index Name]
3-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,3-trihydroquinazolin-4-one
3-(4-ethylphenyl)-2-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
311774-91-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

A1407/0062863 [DBID]
BAS 00583690 [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: 555.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.7±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2718.56
    ACD/KOC (pH 5.5): 9997.52
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2718.62
    ACD/KOC (pH 7.4): 9997.74
    Polar Surface Area: 32 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 297.3±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-011  (Modified Grain method)
    Subcooled liquid VP: 9.76E-009 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):  0.5766
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.150E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -7.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.5211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1036  (months      )
   Biowin4 (Primary Survey Model) :   3.3137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6948
 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):  1.3E-006 Pa (9.76E-009 mm Hg)
  Log Koa (Koawin est  ): 12.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3488 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 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    :  1.362E+005
      Log Koc:  5.134 

 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 = 2.976 (BCF = 945.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.073E+006  hours   (1.697E+005 days)
    Half-Life from Model Lake : 4.443E+007  hours   (1.851E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0314          1.9          1000       
   Water     9.43            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  17.3            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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