ChemSpider 2D Image | 3-(3-Methoxyphenyl)-2-(4-nitrophenyl)-4(3H)-quinazolinone | C21H15N3O4

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

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID1142842

More details:

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

3-(3-Methoxyphenyl)-2-(4-nitrophenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(3-Methoxyphenyl)-2-(4-nitrophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(3-Méthoxyphényl)-2-(4-nitrophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(3-methoxyphenyl)-2-(4-nitrophenyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(3-methoxyphenyl)-2-(4-nitrophenyl)- [ACD/Index Name]
3-(3-Methoxy-phenyl)-2-(4-nitro-phenyl)-3H-quinazolin-4-one
3-(3-methoxyphenyl)-2-(4-nitrophenyl)quinazolin-4-one
312595-67-8 [RN]

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

ZINC01209562 [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: 587.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.2±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 390.01
    ACD/KOC (pH 5.5): 2490.56
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 390.01
    ACD/KOC (pH 7.4): 2490.56
    Polar Surface Area: 88 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 280.2±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.1195
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -11.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6068
   Biowin2 (Non-Linear Model)     :   0.5344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0921  (months      )
   Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1653
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9926
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  1.35E+004 
   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 = 139.4222 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 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    :  2.937E+004
      Log Koc:  4.468 

 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 = 3.071 (BCF = 1178)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.196E+010  hours   (1.332E+009 days)
    Half-Life from Model Lake : 3.486E+011  hours   (1.453E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000183        1.84         1000       
   Water     6.54            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


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