ChemSpider 2D Image | 2-[2-(3-Benzyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-ethyl]-isoindole-1,3-dione | C25H19N3O3

2-[2-(3-Benzyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-ethyl]-isoindole-1,3-dione

  • Molecular FormulaC25H19N3O3
  • Average mass409.437 Da
  • Monoisotopic mass409.142639 Da
  • ChemSpider ID1143274

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]ethyl]- [ACD/Index Name]
2-[2-(3-Benzyl-4-oxo-3,4-dihydro-2-chinazolinyl)ethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(3-Benzyl-4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(3-Benzyl-4-oxo-3,4-dihydro-2-quinazolinyl)éthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(3-Benzyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-ethyl]-isoindole-1,3-dione
2-[2-(3-benzyl-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione
2-[2-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]isoindole-1,3-dione
2-{2-[4-oxo-3-benzyl-3-hydroquinazolin-2-yl]ethyl}benzo[c]azoline-1,3-dione
500119-32-4 [RN]
AC1LRBBE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01817154 [DBID]
BIM-0043088.P001 [DBID]
CBMicro_042949 [DBID]
ZINC01210619 [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: 622.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.5±34.3 °C
    Index of Refraction: 1.690
    Molar Refractivity: 118.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 477.94
    ACD/KOC (pH 5.5): 2880.31
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 478.16
    ACD/KOC (pH 7.4): 2881.65
    Polar Surface Area: 70 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 310.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-016  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  0.1896
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -14.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.8436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2621  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2294
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7096
 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):  5.93E-011 Pa (4.45E-013 mm Hg)
  Log Koa (Koawin est  ): 19.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E+004 
       Octanol/air (Koa) model:  1.25E+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 =  46.6658 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.750 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    :  7.874E+005
      Log Koc:  5.896 

 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 = 3.042 (BCF = 1100)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.404E+013  hours   (1.418E+012 days)
    Half-Life from Model Lake : 3.714E+014  hours   (1.547E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000984        5.5          1000       
   Water     8.8             900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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