ChemSpider 2D Image | 2-[(4-Methoxyphenyl)amino]-7-(4-methylphenyl)-7,8-dihydro-5(6H)-quinazolinone | C22H21N3O2

2-[(4-Methoxyphenyl)amino]-7-(4-methylphenyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC22H21N3O2
  • Average mass359.421 Da
  • Monoisotopic mass359.163391 Da
  • ChemSpider ID2958193

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

2-[(4-Methoxyphenyl)amino]-7-(4-methylphenyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenyl)amino]-7-(4-methylphenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[(4-Méthoxyphényl)amino]-7-(4-méthylphényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 7,8-dihydro-2-[(4-methoxyphenyl)amino]-7-(4-methylphenyl)- [ACD/Index Name]
(2Z)-2-[(4-methoxyphenyl)imino]-7-(4-methylphenyl)-2,6,7,8-tetrahydroquinazolin-5(1H)-one
2-(4-methoxyanilino)-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-(4-Methoxy-phenylamino)-7-p-tolyl-7,8-dihydro-6H-quinazolin-5-one
2-(4-Methoxy-phenylimino)-7-p-tolyl-2,6,7,8-tetrahydro-1H-quinazolin-5-one
2-[(4-methoxyphenyl)amino]-7-(4-methylphenyl)-6,7,8-trihydroquinazolin-5-one
2-[(4-methoxyphenyl)amino]-7-(4-methylphenyl)-7,8-dihydroquinazolin-5(6H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000558430 [DBID]
SMR000148946 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1602.37
    ACD/KOC (pH 5.5): 6847.71
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1602.66
    ACD/KOC (pH 7.4): 6848.94
    Polar Surface Area: 64 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 289.7±3.0 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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-008 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):  0.313
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.977E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6454
   Biowin2 (Non-Linear Model)     :   0.3833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9648  (months      )
   Biowin4 (Primary Survey Model) :   3.0701  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1318
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2890
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  43.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.3722 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9245
      Log Koc:  3.966 

 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 = 2.282 (BCF = 191.6)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.88E+007  hours   (3.7E+006 days)
    Half-Life from Model Lake : 9.687E+008  hours   (4.036E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00279         1.77         1000       
   Water     6.52            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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