ChemSpider 2D Image | 3-(4-Bromophenyl)-2-(3-nitrobenzyl)-4(3H)-quinazolinone | C21H14BrN3O3

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

  • Molecular FormulaC21H14BrN3O3
  • Average mass436.258 Da
  • Monoisotopic mass435.021851 Da
  • ChemSpider ID1124222

More details:

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

3-(4-Bromophenyl)-2-(3-nitrobenzyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Bromophényl)-2-(3-nitrobenzyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Bromphenyl)-2-(3-nitrobenzyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]- [ACD/Index Name]
3-(4-bromophenyl)-2-(3-nitrobenzyl)quinazolin-4(3H)-one
3-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one
430471-44-6 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 620.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 329.0±34.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1321.22
    ACD/KOC (pH 5.5): 5964.64
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1321.32
    ACD/KOC (pH 7.4): 5965.07
    Polar Surface Area: 78 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 58.6±7.0 dyne/cm
    Molar Volume: 287.1±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 3.61E-010 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):  0.003775
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -10.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3893
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8004  (months      )
   Biowin4 (Primary Survey Model) :   3.0933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4370
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2128
 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):  4.81E-008 Pa (3.61E-010 mm Hg)
  Log Koa (Koawin est  ): 17.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.3 
       Octanol/air (Koa) model:  3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2499 E-12 cm3/molecule-sec
      Half-Life =     1.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+005
      Log Koc:  5.082 

 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 = 4.072 (BCF = 1.181e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.858E+009  hours   (1.607E+008 days)
    Half-Life from Model Lake : 4.208E+010  hours   (1.754E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.00311         41.1         1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 5.5e+003 hr

    Click to predict properties on the Chemicalize site


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