ChemSpider 2D Image | 2-{1-[4-Oxo-3-(2-pyridinyl)-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione | C24H18N4O3

2-{1-[4-Oxo-3-(2-pyridinyl)-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC24H18N4O3
  • Average mass410.425 Da
  • Monoisotopic mass410.137878 Da
  • ChemSpider ID2247738

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[1-[3,4-dihydro-4-oxo-3-(2-pyridinyl)-2-quinazolinyl]propyl]- [ACD/Index Name]
2-{1-[4-Oxo-3-(2-pyridinyl)-3,4-dihydro-2-chinazolinyl]propyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{1-[4-Oxo-3-(2-pyridinyl)-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{1-[4-Oxo-3-(2-pyridinyl)-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(4-oxo-3-(2-pyridyl)-3-hydroquinazolin-2-yl)propyl]benzo[c]azoline-1,3-dione
2-[1-(4-Oxo-3-pyridin-2-yl-3,4-dihydro-quinazolin-2-yl)-propyl]-isoindole-1,3-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 614.8±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.6±33.2 °C
Index of Refraction: 1.713
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.28
ACD/KOC (pH 5.5): 772.95
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.81
ACD/KOC (pH 7.4): 778.34
Polar Surface Area: 83 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 298.1±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-016  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.05701
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.206E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -16.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6077
   Biowin2 (Non-Linear Model)     :   0.1460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0238  (months      )
   Biowin4 (Primary Survey Model) :   3.4423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3180
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4553
 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):  6.53E-011 Pa (4.9E-013 mm Hg)
  Log Koa (Koawin est  ): 21.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E+004 
       Octanol/air (Koa) model:  9.84E+008 
   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 =  32.5740 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.940 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    :  1.714E+005
      Log Koc:  5.234 

 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 = 3.506 (BCF = 3209)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.739E+014  hours   (2.808E+013 days)
    Half-Life from Model Lake : 7.352E+015  hours   (3.063E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       2.31e-005       7.88         1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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