ChemSpider 2D Image | 2-Methyl-3-(4-nitrophenyl)-4(3H)-quinazolinone | C15H11N3O3

2-Methyl-3-(4-nitrophenyl)-4(3H)-quinazolinone

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID57326

More details:






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

1788-96-1 [RN]
2-Methyl-3-(4-nitro-phenyl)-3H-quinazolin-4-one
2-Methyl-3-(4-nitrophenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-Methyl-3-(4-nitrophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-Méthyl-3-(4-nitrophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-{4-nitrophenyl}-2-methyl-4(3H)-quinazolinone
4(3H)-Quinazolinone, 2-methyl-3-(4-nitrophenyl)- [ACD/Index Name]
2-methyl-3-(4-nitrophenyl)-3-hydroquinazolin-4-one
2-methyl-3-(4-nitrophenyl)quinazolin-4-one
AC1L1ZMJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00012310 [DBID]
BIM-0008964.P001 [DBID]
CBMicro_009015 [DBID]
NSC400974 [DBID]
ZINC00281731 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 494.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.7±29.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.90
    ACD/KOC (pH 5.5): 357.45
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.90
    ACD/KOC (pH 7.4): 357.46
    Polar Surface Area: 78 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 205.8±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) =  3.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.12E-009  (Modified Grain method)
        Subcooled liquid VP: 3E-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):  5.409
           log Kow used: 3.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.5887 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.85E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.503E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.60  (KowWin est)
      Log Kaw used:  -9.395  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.995
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5187
       Biowin2 (Non-Linear Model)     :   0.3095
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1195
       Biowin6 (MITI Non-Linear Model):   0.0022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7889
     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):  4E-005 Pa (3E-007 mm Hg)
      Log Koa (Koawin est  ): 12.995
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.075 
           Octanol/air (Koa) model:  2.43 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.73 
           Mackay model           :  0.857 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.8380 E-12 cm3/molecule-sec
          Half-Life =     3.769 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    45.226 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1769
          Log Koc:  3.248 
    
     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 = 2.072 (BCF = 118)
           log Kow used: 3.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.969E+007  hours   (4.154E+006 days)
        Half-Life from Model Lake : 1.087E+009  hours   (4.531E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.51  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    15.31  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       0.000349        90.5         1000       
       Water     11.5            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  1.05            8.1e+003     0          
         Persistence Time: 1.85e+003 hr
    
    
    
    
                        

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