ChemSpider 2D Image | 3-(3-Bromophenyl)-2-methyl-4(3H)-quinazolinone | C15H11BrN2O

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

  • Molecular FormulaC15H11BrN2O
  • Average mass315.165 Da
  • Monoisotopic mass314.005463 Da
  • ChemSpider ID686704

More details:






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

3-(3-Bromophenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(3-Bromophényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(3-bromophenyl)-2-methylquinazolin-4(3H)-one
3-(3-Bromphenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(3-bromophenyl)-2-methyl- [ACD/Index Name]
3-(3-Bromo-phenyl)-2-methyl-3H-quinazolin-4-one
3-(3-bromophenyl)-2-methyl-3-hydroquinazolin-4-one
3-(3-bromophenyl)-2-methylquinazolin-4-one
4260-22-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
More...

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

ZINC00281728 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 453.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.2±29.3 °C
    Index of Refraction: 1.667
    Molar Refractivity: 79.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.68
    ACD/KOC (pH 5.5): 951.36
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.71
    ACD/KOC (pH 7.4): 951.68
    Polar Surface Area: 33 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 213.0±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) =  4.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  433.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  181.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
        Subcooled liquid VP: 1.25E-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):  1.023
           log Kow used: 4.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.0618 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.95E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.180E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.67  (KowWin est)
      Log Kaw used:  -7.391  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.061
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6973
       Biowin2 (Non-Linear Model)     :   0.3886
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3125  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4449  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1341
       Biowin6 (MITI Non-Linear Model):   0.0390
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5748
     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):  0.000167 Pa (1.25E-006 mm Hg)
      Log Koa (Koawin est  ): 12.061
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.018 
           Octanol/air (Koa) model:  0.282 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.394 
           Mackay model           :  0.59 
           Octanol/air (Koa) model:  0.958 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.1025 E-12 cm3/molecule-sec
          Half-Life =     1.175 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.101 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2485
          Log Koc:  3.395 
    
     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 = 2.898 (BCF = 789.9)
           log Kow used: 4.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.045E+006  hours   (4.353E+004 days)
        Half-Life from Model Lake :  1.14E+007  hours   (4.748E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              64.58  percent
        Total biodegradation:        0.58  percent
        Total sludge adsorption:    63.99  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       0.0121          28.2         1000       
       Water     9.57            900          1000       
       Soil      79.9            1.8e+003     1000       
       Sediment  10.6            8.1e+003     0          
         Persistence Time: 2.03e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement