ChemSpider 2D Image | 2-{2-[3-(2-Furylmethyl)-4-oxo-3,4-dihydro-2-quinazolinyl]ethyl}-1H-isoindole-1,3(2H)-dione | C23H17N3O4

2-{2-[3-(2-Furylmethyl)-4-oxo-3,4-dihydro-2-quinazolinyl]ethyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC23H17N3O4
  • Average mass399.399 Da
  • Monoisotopic mass399.121918 Da
  • ChemSpider ID1143876

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[3-(2-furanylmethyl)-3,4-dihydro-4-oxo-2-quinazolinyl]ethyl]- [ACD/Index Name]
2-{2-[3-(2-Furylmethyl)-4-oxo-3,4-dihydro-2-chinazolinyl]ethyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[3-(2-Furylmethyl)-4-oxo-3,4-dihydro-2-quinazolinyl]ethyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[3-(2-Furylméthyl)-4-oxo-3,4-dihydro-2-quinazolinyl]éthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(3-Furan-2-ylmethyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-ethyl]-isoindole-1,3-dione
2-[2-[3-(2-furfuryl)-4-keto-quinazolin-2-yl]ethyl]isoindoline-1,3-quinone
2-[2-[3-(FURAN-2-YLMETHYL)-4-OXOQUINAZOLIN-2-YL]ETHYL]ISOINDOLE-1,3-DIONE
2-{2-[3-(2-furylmethyl)-4-oxo-3-hydroquinazolin-2-yl]ethyl}benzo[c]azoline-1,3-dione

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

BIM-0043912.P001 [DBID]
CBMicro_043854 [DBID]
MLS000109756 [DBID]
SMR000105695 [DBID]
ZINC01211846 [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: 605.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.61
ACD/KOC (pH 5.5): 937.52
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.61
ACD/KOC (pH 7.4): 937.54
Polar Surface Area: 83 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 284.7±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-012 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):  0.7557
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -14.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7675
   Biowin2 (Non-Linear Model)     :   0.5071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2159
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7369
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 19.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  2.94E+006 
   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 = 142.4571 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.269E+005
      Log Koc:  5.630 

 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 = 2.556 (BCF = 359.9)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.372E+013  hours   (1.405E+012 days)
    Half-Life from Model Lake : 3.679E+014  hours   (1.533E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0003          1.8          1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.28            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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