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Search term: MF = 'C_{22}H_{17}N_{3}O_{3}'
ChemSpider 2D Image | 3-(4-Methylphenyl)-2-(3-nitrobenzyl)-4(3H)-quinazolinone | C22H17N3O3

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

  • Molecular FormulaC22H17N3O3
  • Average mass371.389 Da
  • Monoisotopic mass371.126984 Da
  • ChemSpider ID1100075

More details:

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

3-(4-Methylphenyl)-2-(3-nitrobenzyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-2-(3-nitrobenzyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Méthylphényl)-2-(3-nitrobenzyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-methylphenyl)-2-[(3-nitrophenyl)methyl]-3,4-dihydroquinazolin-4-one
3-(4-methylphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one
4(3H)-Quinazolinone, 3-(4-methylphenyl)-2-[(3-nitrophenyl)methyl]- [ACD/Index Name]
2-(3-Nitro-benzyl)-3-p-tolyl-3H-quinazolin-4-one
3-(4-methylphenyl)-2-(3-nitrobenzyl)quinazolin-4(3H)-one
3-(4-methylphenyl)-2-[(3-nitrophenyl)methyl]-3-hydroquinazolin-4-one
431072-19-4 [RN]

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

ZINC01139250 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 591.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.6±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 107.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 576.29
    ACD/KOC (pH 5.5): 3293.29
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 576.46
    ACD/KOC (pH 7.4): 3294.30
    Polar Surface Area: 78 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 289.8±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  0.0187
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -10.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5852
   Biowin2 (Non-Linear Model)     :   0.2833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0049  (months      )
   Biowin4 (Primary Survey Model) :   3.2719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3693
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5846
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 16.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  4.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0480 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 3.808 (BCF = 6432)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+009  hours   (5.355E+007 days)
    Half-Life from Model Lake : 1.402E+010  hours   (5.841E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.00293         14.2         1000       
   Water     2.81            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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