ChemSpider 2D Image | 2-Benzyl-3-(3-nitrophenyl)-4(3H)-quinazolinone | C21H15N3O3

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

  • Molecular FormulaC21H15N3O3
  • Average mass357.362 Da
  • Monoisotopic mass357.111328 Da
  • ChemSpider ID1703277

More details:

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

2-Benzyl-3-(3-nitrophenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-Benzyl-3-(3-nitrophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-Benzyl-3-(3-nitrophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(3-nitrophenyl)-2-(phenylmethyl)- [ACD/Index Name]
11,12C-(IMINOETHANO)-12CH-BENZO[1,10A]PHENANTHRO[4,5-BCD]FURAN-5(4AAH)-ONE, 6,6AB,9,10,11B,12-HEXAHYDRO-3-METHOXY-8,15-DIMETHYL-7-PROPYL-(8CI)
201293-04-1 [RN]
2-Benzyl-3-(3-nitro-phenyl)-3H-quinazolin-4-one
2-benzyl-3-(3-nitrophenyl)quinazolin-4(3H)-one
2-benzyl-3-(3-nitrophenyl)quinazolin-4-one
3-(3-nitrophenyl)-2-benzyl-3-hydroquinazolin-4-one

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

ZINC02978752 [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: 567.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.3±32.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 309.92
    ACD/KOC (pH 5.5): 2112.62
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 309.97
    ACD/KOC (pH 7.4): 2112.97
    Polar Surface Area: 78 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 274.6±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.06679
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.152E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -10.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6653
   Biowin2 (Non-Linear Model)     :   0.6208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1328  (months      )
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3609
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0901
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  1.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1977 E-12 cm3/molecule-sec
      Half-Life =     1.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.455E+004
      Log Koc:  4.872 

 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 = 3.387 (BCF = 2437)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+009  hours   (5.794E+007 days)
    Half-Life from Model Lake : 1.517E+010  hours   (6.32E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00167         31.3         1000       
   Water     4.87            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

    Click to predict properties on the Chemicalize site


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