ChemSpider 2D Image | 2-[(Z)-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-(3-methylphenyl)-4(3H)-quinazolinone | C26H21N3O2

2-[(Z)-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-(3-methylphenyl)-4(3H)-quinazolinone

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID4685386
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(Z)-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]-3-(3-methylphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(Z)-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-(3-methylphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-[(Z)-(1-Éthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène)méthyl]-3-(3-méthylphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(Z)-(1-ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-[(Z)-(1-ethyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-3-(3-methylphenyl)- [ACD/Index Name]
2-(1-Ethyl-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-3-m-tolyl-3H-quinazolin-4-one
2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
2-{[(3Z)-1-ETHYL-2-OXOINDOL-3-YLIDENE]METHYL}-3-(3-METHYLPHENYL)QUINAZOLIN-4-ONE
331831-46-0 [RN]
c26h21n3o2

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

BAS 00604904 [DBID]
ZINC04725807 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.2±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 417.62
ACD/KOC (pH 5.5): 2615.52
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 417.62
ACD/KOC (pH 7.4): 2615.52
Polar Surface Area: 53 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 327.4±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) =  5.19

 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):  0.1015
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0285
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1154  (months      )
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0507
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9437
 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  ): 15.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  738 
   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 =  79.7546 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.609 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    :  4.026E+005
      Log Koc:  5.605 

 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 = 3.297 (BCF = 1981)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.38E+008  hours   (3.908E+007 days)
    Half-Life from Model Lake : 1.023E+010  hours   (4.264E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0387          2.58         1000       
   Water     7.12            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  32.7            1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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