ChemSpider 2D Image | 2-(2-Oxo-1,2-dihydro-indol-3-ylidenemethyl)-3-m-tolyl-3H-quinazolin-4-one | C24H17N3O2

2-(2-Oxo-1,2-dihydro-indol-3-ylidenemethyl)-3-m-tolyl-3H-quinazolin-4-one

  • Molecular FormulaC24H17N3O2
  • Average mass379.411 Da
  • Monoisotopic mass379.132080 Da
  • ChemSpider ID12983866

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-Oxo-1,2-dihydro-indol-3-ylidenemethyl)-3-m-tolyl-3H-quinazolin-4-one
3-(3-Methylphenyl)-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(3-Methylphenyl)-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(3-Méthylphényl)-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidène)méthyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(3-methylphenyl)-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-[(Z)-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-3-(3-methylphenyl)- [ACD/Index Name]
(Z)-2-((2-oxoindolin-3-ylidene)methyl)-3-(m-tolyl)quinazolin-4(3H)-one
3-(3-METHYLPHENYL)-2-{[(3Z)-2-OXO-1H-INDOL-3-YLIDENE]METHYL}QUINAZOLIN-4-ONE
334505-67-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.699
    Molar Refractivity: 112.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.34
    ACD/KOC (pH 5.5): 1573.50
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.33
    ACD/KOC (pH 7.4): 1573.46
    Polar Surface Area: 62 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 290.1±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-011 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):  0.2829
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -11.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0419
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1774  (months      )
   Biowin4 (Primary Survey Model) :   3.6427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0171
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8901
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 16.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  9.62E+003 
   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 = 104.1896 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.643E+005
      Log Koc:  5.216 

 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 = 3.052 (BCF = 1127)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.463E+010  hours   (1.026E+009 days)
    Half-Life from Model Lake : 2.687E+011  hours   (1.12E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0181          2.07         1000       
   Water     7.88            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  18              1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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