ChemSpider 2D Image | 2-(4-Butoxyphenyl)-3-(4-fluorophenyl)-2,3-dihydro-4(1H)-quinazolinone | C24H23FN2O2

2-(4-Butoxyphenyl)-3-(4-fluorophenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC24H23FN2O2
  • Average mass390.450 Da
  • Monoisotopic mass390.174347 Da
  • ChemSpider ID2374085

More details:

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

2-(4-Butoxy-phenyl)-3-(4-fluoro-phenyl)-2,3-dihydro-1H-quinazolin-4-one
2-(4-Butoxyphenyl)-3-(4-fluorophenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(4-Butoxyphényl)-3-(4-fluorophényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-Butoxyphenyl)-3-(4-fluorphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-(4-butoxyphenyl)-3-(4-fluorophenyl)-2,3-dihydro- [ACD/Index Name]
2-(4-butoxyphenyl)-3-(4-fluorophenyl)-1,2,3-trihydroquinazolin-4-one
2-(4-butoxyphenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
2-(4-butoxyphenyl)-3-(4-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
312288-89-4 [RN]
AC1MJYJI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1807/0076356 [DBID]
AG-205/11868020 [DBID]
BAS 00853548 [DBID]
EU-0018355 [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: 579.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3265.71
    ACD/KOC (pH 5.5): 11399.81
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3265.75
    ACD/KOC (pH 7.4): 11399.96
    Polar Surface Area: 42 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 326.0±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  0.2109
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012514 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-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.263E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0316
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9804  (months      )
   Biowin4 (Primary Survey Model) :   3.7411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0304
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2630
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  19.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2720 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.944E+005
      Log Koc:  5.289 

 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 = 3.106 (BCF = 1276)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.349E+007  hours   (1.812E+006 days)
    Half-Life from Model Lake : 4.745E+008  hours   (1.977E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0199          1.65         1000       
   Water     8.02            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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