ChemSpider 2D Image | 2-{[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]methyl}-1H-isoindole-1,3(2H)-dione | C25H19N3O4

2-{[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]methyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC25H19N3O4
  • Average mass425.436 Da
  • Monoisotopic mass425.137543 Da
  • ChemSpider ID1143739

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[3-(4-ethoxyphenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]- [ACD/Index Name]
2-{[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]methyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]methyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{[3-(4-Éthoxyphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]méthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{[3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}-1H-isoindole-1,3(2H)-dione
2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
2-[3-(4-Ethoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-isoindole-1,3-dione
2-{[3-(4-ethoxyphenyl)-4-oxo-3-hydroquinazolin-2-yl]methyl}benzo[c]azoline-1,3-dione
380877-91-8 [RN]

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

BIM-0014453.P001 [DBID]
CBMicro_014695 [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: 634.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.5±34.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 119.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.26
    ACD/KOC (pH 5.5): 1461.76
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.27
    ACD/KOC (pH 7.4): 1461.84
    Polar Surface Area: 79 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 315.9±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-016  (Modified Grain method)
    Subcooled liquid VP: 2.12E-013 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):  0.1075
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.332E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -14.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8871
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1467  (months      )
   Biowin4 (Primary Survey Model) :   3.5165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0338
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7265
 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):  2.83E-011 Pa (2.12E-013 mm Hg)
  Log Koa (Koawin est  ): 19.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  1.08E+007 
   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 =  39.0008 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.291 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    :  6.9E+004
      Log Koc:  4.839 

 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 = 3.174 (BCF = 1492)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+013  hours   (8.414E+011 days)
    Half-Life from Model Lake : 2.203E+014  hours   (9.179E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00219         6.58         1000       
   Water     6.08            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  19.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

    Click to predict properties on the Chemicalize site


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