ChemSpider 2D Image | 2-{3-[4-oxo-3-(pyridin-4-yl)quinazolin-2-yl]propyl}isoindole-1,3-dione | C24H18N4O3

2-{3-[4-oxo-3-(pyridin-4-yl)quinazolin-2-yl]propyl}isoindole-1,3-dione

  • Molecular FormulaC24H18N4O3
  • Average mass410.425 Da
  • Monoisotopic mass410.137878 Da
  • ChemSpider ID1143725

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-(4-pyridinyl)-2-quinazolinyl]propyl]- [ACD/Index Name]
2-{3-[4-Oxo-3-(4-pyridinyl)-3,4-dihydro-2-chinazolinyl]propyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{3-[4-Oxo-3-(4-pyridinyl)-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{3-[4-Oxo-3-(4-pyridinyl)-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{3-[4-oxo-3-(pyridin-4-yl)-3,4-dihydroquinazolin-2-yl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione
2-{3-[4-oxo-3-(pyridin-4-yl)quinazolin-2-yl]propyl}isoindole-1,3-dione
2-[3-(4-Oxo-3-pyridin-4-yl-3,4-dihydro-quinazolin-2-yl)-propyl]-isoindole-1,3-dione
2-[3-(4-oxo-3-pyridin-4-ylquinazolin-2-yl)propyl]isoindole-1,3-dione
2-{3-[4-oxo-3-(pyridin-4-yl)-3,4-dihydroquinazolin-2-yl]propyl}-1H-isoindole-1,3(2H)-dione
364598-20-9 [RN]

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

BAS 01817224 [DBID]
BIM-0043025.P001 [DBID]
CBMicro_042978 [DBID]
ZINC01211567 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 633.8±61.0 °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±33.2 °C
    Index of Refraction: 1.711
    Molar Refractivity: 117.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 6.87
    ACD/KOC (pH 5.5): 92.90
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 26.75
    ACD/KOC (pH 7.4): 361.96
    Polar Surface Area: 83 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 60.0±7.0 dyne/cm
    Molar Volume: 298.9±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-016  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.2034
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6119 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]:  6.983E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -16.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.963
      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)    :  -0.1689
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1579
 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):  4.25E-011 Pa (3.19E-013 mm Hg)
  Log Koa (Koawin est  ): 20.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+004 
       Octanol/air (Koa) model:  2.25E+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 =  26.7605 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.796 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    :  1.788E+005
      Log Koc:  5.252 

 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 = 3.008 (BCF = 1020)
       log Kow used: 4.82 (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:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       4.61e-005       9.59         1000       
   Water     6.8             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement