ChemSpider 2D Image | 3-Benzyl-6-nitro-4(3H)-quinazolinone | C15H11N3O3

3-Benzyl-6-nitro-4(3H)-quinazolinone

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID6006886

More details:






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

3-Benzyl-6-nitro-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-Benzyl-6-nitro-4(3H)-quinazolinone [ACD/IUPAC Name]
3-Benzyl-6-nitro-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-benzyl-6-nitroquinazolin-4(3H)-one
4(3H)-Quinazolinone, 6-nitro-3-(phenylmethyl)- [ACD/Index Name]
591755-12-3 [RN]
3-benzyl-6-nitro-3,4-dihydroquinazolin-4-one
3-benzyl-6-nitroquinazolin-4-one
4(3H)-quinazolinone, 6-nitro-3-(phenylmethyl)
6-nitro-3-benzyl-3-hydroquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05453409 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 496.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.3±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 77.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.79
    ACD/KOC (pH 5.5): 512.06
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.79
    ACD/KOC (pH 7.4): 512.06
    Polar Surface Area: 78 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 206.7±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) =  2.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.78E-009  (Modified Grain method)
        Subcooled liquid VP: 2.83E-007 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):  63.05
           log Kow used: 2.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  109.43 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.56E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.806E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.35  (KowWin est)
      Log Kaw used:  -10.980  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.330
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6468
       Biowin2 (Non-Linear Model)     :   0.7304
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5439  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1631
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4590
     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):  3.77E-005 Pa (2.83E-007 mm Hg)
      Log Koa (Koawin est  ): 13.330
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0795 
           Octanol/air (Koa) model:  5.25 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.742 
           Mackay model           :  0.864 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.7683 E-12 cm3/molecule-sec
          Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.040 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8692
          Log Koc:  3.939 
    
     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 = 1.110 (BCF = 12.89)
           log Kow used: 2.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.836E+009  hours   (1.598E+008 days)
        Half-Life from Model Lake : 4.184E+010  hours   (1.743E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.73  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.64  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       1.11e-005       8.08         1000       
       Water     17.7            900          1000       
       Soil      82.2            1.8e+003     1000       
       Sediment  0.112           8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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