ChemSpider 2D Image | 6-Bromo-3-(4-fluorophenyl)-2-methyl-4(3H)-quinazolinone | C15H10BrFN2O

6-Bromo-3-(4-fluorophenyl)-2-methyl-4(3H)-quinazolinone

  • Molecular FormulaC15H10BrFN2O
  • Average mass333.155 Da
  • Monoisotopic mass331.996033 Da
  • ChemSpider ID2075999

More details:

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

4(3H)-Quinazolinone, 6-bromo-3-(4-fluorophenyl)-2-methyl- [ACD/Index Name]
6-Brom-3-(4-fluorphenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
6-bromo-3-(4-fluorophenyl)-2-methyl-3,4-dihydroquinazolin-4-one
6-Bromo-3-(4-fluorophenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
6-Bromo-3-(4-fluorophényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2966-08-7 [RN]
6-Bromo-3-(4-fluoro-phenyl)-2-methyl-3H-quinazolin-4-one
6-bromo-3-(4-fluorophenyl)-2-methylquinazolin-4-one
MFCD00115936

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

ZINC00094453 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 465.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.4±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 79.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.76
    ACD/KOC (pH 5.5): 806.82
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.78
    ACD/KOC (pH 7.4): 806.98
    Polar Surface Area: 33 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 215.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  3.625
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.018 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0571
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0546
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.0635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7396 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.262 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5976
      Log Koc:  3.776 

 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 = 2.306 (BCF = 202.3)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+006  hours   (5.929E+004 days)
    Half-Life from Model Lake : 1.552E+007  hours   (6.468E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00617         4.32         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.08            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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