ChemSpider 2D Image | (Z)-2-((1-benzyl-2-oxoindolin-3-ylidene)methyl)-3-ethylquinazolin-4(3H)-one | C26H21N3O2

(Z)-2-((1-benzyl-2-oxoindolin-3-ylidene)methyl)-3-ethylquinazolin-4(3H)-one

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID4688062
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-2-((1-benzyl-2-oxoindolin-3-ylidene)methyl)-3-ethylquinazolin-4(3H)-one
2-[(Z)-(1-Benzyl-2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]-3-ethyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(Z)-(1-Benzyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-ethyl-4(3H)-quinazolinone [ACD/IUPAC Name]
2-[(Z)-(1-Benzyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène)méthyl]-3-éthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(Z)-(1-benzyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-ethylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-[(Z)-[1,2-dihydro-2-oxo-1-(phenylmethyl)-3H-indol-3-ylidene]methyl]-3-ethyl- [ACD/Index Name]
2-(1-Benzyl-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-3-ethyl-3H-quinazolin-4-one
2-[(E)-(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
2-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
2-{[(3Z)-1-BENZYL-2-OXOINDOL-3-YLIDENE]METHYL}-3-ETHYLQUINAZOLIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01076331 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 586.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.7±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 122.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.96
ACD/KOC (pH 5.5): 2271.59
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.96
ACD/KOC (pH 7.4): 2271.60
Polar Surface Area: 53 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 328.2±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  0.356
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.392E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1019
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2123  (months      )
   Biowin4 (Primary Survey Model) :   3.6756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1397
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4565
 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):  2.37E-009 Pa (1.78E-011 mm Hg)
  Log Koa (Koawin est  ): 16.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  5.42E+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 =  70.8785 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 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    :  3.374E+005
      Log Koc:  5.528 

 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 = 2.806 (BCF = 639.3)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+010  hours   (1.253E+009 days)
    Half-Life from Model Lake : 3.281E+011  hours   (1.367E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0127          2.84         1000       
   Water     8.29            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  9.2             1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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