ChemSpider 2D Image | 3-(4-Bromophenyl)-2-phenyl-4(3H)-quinazolinone | C20H13BrN2O

3-(4-Bromophenyl)-2-phenyl-4(3H)-quinazolinone

  • Molecular FormulaC20H13BrN2O
  • Average mass377.234 Da
  • Monoisotopic mass376.021118 Da
  • ChemSpider ID943846

More details:

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

3-(4-Bromo-phenyl)-2-phenyl-3H-quinazolin-4-one
3-(4-Bromophenyl)-2-phenyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Bromophényl)-2-phényl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-bromophenyl)-2-phenylquinazolin-4(3H)-one
3-(4-Bromphenyl)-2-phenyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(4-bromophenyl)-2-phenyl- [ACD/Index Name]
19857-47-7 [RN]
3-(4-bromophenyl)-2-phenyl-3-hydroquinazolin-4-one
3-(4-bromophenyl)-2-phenylquinazolin-4-one

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

BAS 00844419 [DBID]
ZINC00839472 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 528.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.5±30.7 °C
    Index of Refraction: 1.676
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2325.28
    ACD/KOC (pH 5.5): 8939.57
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2325.33
    ACD/KOC (pH 7.4): 8939.75
    Polar Surface Area: 33 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 265.8±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.03955
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -8.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1973  (months      )
   Biowin4 (Primary Survey Model) :   3.3603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0099
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7542
 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):  2.55E-006 Pa (1.91E-008 mm Hg)
  Log Koa (Koawin est  ): 14.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  77.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9735 E-12 cm3/molecule-sec
      Half-Life =     1.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.795E+004
      Log Koc:  4.763 

 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 = 3.834 (BCF = 6831)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+007  hours   (7.832E+005 days)
    Half-Life from Model Lake :  2.05E+008  hours   (8.544E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.01            28.6         1000       
   Water     2.71            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  45.6            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

    Click to predict properties on the Chemicalize site


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