ChemSpider 2D Image | 2-[3-(3-Benzyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-propyl]-isoindole-1,3-dione | C26H21N3O3

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

  • Molecular FormulaC26H21N3O3
  • Average mass423.463 Da
  • Monoisotopic mass423.158295 Da
  • ChemSpider ID1693922

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[3-[3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]propyl]- [ACD/Index Name]
2-[3-(3-Benzyl-4-oxo-3,4-dihydro-2-chinazolinyl)propyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[3-(3-Benzyl-4-oxo-3,4-dihydro-2-quinazolinyl)propyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[3-(3-Benzyl-4-oxo-3,4-dihydro-2-quinazolinyl)propyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[3-(3-Benzyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-propyl]-isoindole-1,3-dione
2-[3-(3-benzyl-4-oxo-3,4-dihydroquinazolin-2-yl)propyl]-1H-isoindole-1,3(2H)-dione
2-[3-(3-benzyl-4-oxoquinazolin-2-yl)propyl]isoindole-1,3-dione
2-{3-[4-oxo-3-benzyl-3-hydroquinazolin-2-yl]propyl}benzo[c]azoline-1,3-dione
389066-57-3 [RN]

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

BAS 01817200 [DBID]
BIM-0043081.P001 [DBID]
CBMicro_042995 [DBID]
ChemDiv1_003827 [DBID]
EU-0038442 [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: 633.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.1±34.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 123.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 588.75
    ACD/KOC (pH 5.5): 3342.54
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 589.88
    ACD/KOC (pH 7.4): 3348.99
    Polar Surface Area: 70 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 326.4±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-016  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.059
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -14.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.8154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2311  (months      )
   Biowin4 (Primary Survey Model) :   3.4471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6836
 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):  2.91E-011 Pa (2.18E-013 mm Hg)
  Log Koa (Koawin est  ): 20.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+005 
       Octanol/air (Koa) model:  2.91E+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 =  48.0789 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 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    :  1.452E+006
      Log Koc:  6.162 

 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 = 3.420 (BCF = 2628)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.608E+013  hours   (1.087E+012 days)
    Half-Life from Model Lake : 2.845E+014  hours   (1.185E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00146         5.34         1000       
   Water     4.71            1.44e+003    1000       
   Soil      65.2            2.88e+003    1000       
   Sediment  30.1            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement