ChemSpider 2D Image | 2-(3-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propyl)isoindoline-1,3-dione | C27H23N3O4

2-(3-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propyl)isoindoline-1,3-dione

  • Molecular FormulaC27H23N3O4
  • Average mass453.489 Da
  • Monoisotopic mass453.168854 Da
  • ChemSpider ID1018140

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[3-[3-(4-ethoxyphenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]propyl]- [ACD/Index Name]
2-(3-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propyl)isoindoline-1,3-dione
2-{3-[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]propyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{3-[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{3-[3-(4-Éthoxyphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione
2-{3-[3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propyl}-1H-isoindole-1,3(2H)-dione
2-{3-[3-(4-Ethoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-propyl}-isoindole-1,3-dione
333437-81-3 [RN]

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

AE-848/14761452 [DBID]
ZINC00978532 [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: 660.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 353.1±34.3 °C
    Index of Refraction: 1.663
    Molar Refractivity: 129.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 290.11
    ACD/KOC (pH 5.5): 2013.27
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 291.06
    ACD/KOC (pH 7.4): 2019.84
    Polar Surface Area: 79 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 348.0±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-017  (Modified Grain method)
    Subcooled liquid VP: 5.05E-014 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):  0.01038
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8737
   Biowin2 (Non-Linear Model)     :   0.8189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0847  (months      )
   Biowin4 (Primary Survey Model) :   3.4760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0185
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6746
 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):  6.73E-012 Pa (5.05E-014 mm Hg)
  Log Koa (Koawin est  ): 20.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+005 
       Octanol/air (Koa) model:  5.85E+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 =  41.8269 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.069 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    :  2.347E+005
      Log Koc:  5.371 

 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 = 3.930 (BCF = 8510)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+013  hours   (4.948E+011 days)
    Half-Life from Model Lake : 1.295E+014  hours   (5.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00982         6.14         1000       
   Water     2.46            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  49.2            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement