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ChemSpider 2D Image | N-{4-[2-(4-Methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]phenyl}acetamide | C23H21N3O3

N-{4-[2-(4-Methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]phenyl}acetamide

  • Molecular FormulaC23H21N3O3
  • Average mass387.431 Da
  • Monoisotopic mass387.158295 Da
  • ChemSpider ID3208002

More details:

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

Acetamide, N-[4-[1,4-dihydro-2-(4-methoxyphenyl)-4-oxo-3(2H)-quinazolinyl]phenyl]- [ACD/Index Name]
N-{4-[2-(4-Methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-chinazolinyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[2-(4-Methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[2-(4-Méthoxyphényl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]phényl}acétamide [French] [ACD/IUPAC Name]
385382-18-3 [RN]
N-(4-(2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3(4H)-yl)phenyl)acetamide
N-[4-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenyl]acetamide
N-{4-[2-(4-methoxyphenyl)-4-oxo-1,2,3-trihydroquinazolin-3-yl]phenyl}acetamide
N-{4-[2-(4-Methoxy-phenyl)-4-oxo-1,4-dihydro-2H-quinazolin-3-yl]-phenyl}-acetamide
N-{4-[2-(4-methoxyphenyl)-4-oxo-1,4-dihydroquinazolin-3(2H)-yl]phenyl}acetamide

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

A2570/0109536 [DBID]
EU-0086115 [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: 680.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.5±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 151.84
    ACD/KOC (pH 5.5): 1267.78
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.85
    ACD/KOC (pH 7.4): 1267.83
    Polar Surface Area: 71 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 305.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-011 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):  34.27
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.448E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8816
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0415  (months      )
   Biowin4 (Primary Survey Model) :   3.6684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0600
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6707
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 14.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  81.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1631 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.637E+004
      Log Koc:  4.421 

 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 = 1.129 (BCF = 13.47)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.511E+010  hours   (2.713E+009 days)
    Half-Life from Model Lake : 7.103E+011  hours   (2.96E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.00972         1.76         1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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