ChemSpider 2D Image | 2-(4-Nitrophenyl)-3-phenyl-4(3H)-quinazolinone | C20H13N3O3

2-(4-Nitrophenyl)-3-phenyl-4(3H)-quinazolinone

  • Molecular FormulaC20H13N3O3
  • Average mass343.336 Da
  • Monoisotopic mass343.095703 Da
  • ChemSpider ID605025

More details:

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

2-(4-Nitrophenyl)-3-phenyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Nitrophenyl)-3-phenyl-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(4-Nitrophényl)-3-phényl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-nitrophenyl)-3-phenylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-(4-nitrophenyl)-3-phenyl- [ACD/Index Name]
2-(4-Nitro-phenyl)-3-phenyl-3H-quinazolin-4-one
2-(4-nitrophenyl)-3-phenyl-3-hydroquinazolin-4-one
2-(4-nitrophenyl)-3-phenylquinazolin-4-one
36567-86-9 [RN]

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

A1737/0073800 [DBID]
BIM-0014344.P001 [DBID]
CBMicro_014186 [DBID]
EU-0084985 [DBID]
MLS000595154 [DBID]
SMR000184894 [DBID]
ZINC00067710 [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: 546.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.1±30.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 275.52
    ACD/KOC (pH 5.5): 1942.11
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 275.52
    ACD/KOC (pH 7.4): 1942.11
    Polar Surface Area: 78 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 258.6±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  0.2132
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.336E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -10.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6173
   Biowin2 (Non-Linear Model)     :   0.5287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2386  (months      )
   Biowin4 (Primary Survey Model) :   3.4543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2634
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9683
 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):  5.89E-007 Pa (4.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09 
       Octanol/air (Koa) model:  662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0723 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.126E+004
      Log Koc:  4.616 

 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 = 3.009 (BCF = 1020)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+009  hours   (7.546E+007 days)
    Half-Life from Model Lake : 1.976E+010  hours   (8.232E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000742        18.2         1000       
   Water     6.81            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  14              1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement