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Search term: MF = 'C_{20}H_{16}BrN_{3}O_{2}'
ChemSpider 2D Image | (3Z)-5-Bromo-3-[(4-hydroxyquinazolin-2-yl)methylene]-1-propyl-1,3-dihydro-2H-indol-2-one | C20H16BrN3O2

(3Z)-5-Bromo-3-[(4-hydroxyquinazolin-2-yl)methylene]-1-propyl-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC20H16BrN3O2
  • Average mass410.264 Da
  • Monoisotopic mass409.042572 Da
  • ChemSpider ID4756962

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-5-Bromo-3-[(4-hydroxyquinazolin-2-yl)methylene]-1-propyl-1,3-dihydro-2H-indol-2-one
2-[(Z)-(5-Brom-2-oxo-1-propyl-1,2-dihydro-3H-indol-3-yliden)methyl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(Z)-(5-Bromo-2-oxo-1-propyl-1,2-dihydro-3H-indol-3-ylidene)methyl]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[(Z)-(5-Bromo-2-oxo-1-propyl-1,2-dihydro-3H-indol-3-ylidène)méthyl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(Z)-(5-bromo-2-oxo-1-propyl-1,2-dihydro-3H-indol-3-ylidene)methyl]quinazolin-4(3H)-one
2H-indol-2-one, 5-bromo-1,3-dihydro-3-[(4-hydroxy-2-quinazolinyl)methylene]-1-propyl-, (3Z)-
4(1H)-Quinazolinone, 2-[(Z)-(5-bromo-1,2-dihydro-2-oxo-1-propyl-3H-indol-3-ylidene)methyl]- [ACD/Index Name]
4(3H)-Quinazolinone, 2-[(Z)-(5-bromo-1,2-dihydro-2-oxo-1-propyl-3H-indol-3-ylidene)methyl]-
(3Z)-5-bromo-3-[(4-hydroxyquinazolin-2-yl)methylidene]-1-propyl-1,3-dihydro-2H-indol-2-one
2-(5-Bromo-2-oxo-1-propyl-1,2-dihydro-indol-3-ylidenemethyl)-3H-quinazolin-4-one
More...

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

ZINC04816268 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 554.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 289.0±32.9 °C
    Index of Refraction: 1.705
    Molar Refractivity: 103.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.65
    ACD/KOC (pH 5.5): 2401.45
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.66
    ACD/KOC (pH 7.4): 2401.45
    Polar Surface Area: 62 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 266.9±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-015  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  1.075
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4183
   Biowin2 (Non-Linear Model)     :   0.0239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9674  (months      )
   Biowin4 (Primary Survey Model) :   3.1994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2097
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7787
 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):  4.85E-010 Pa (3.64E-012 mm Hg)
  Log Koa (Koawin est  ): 15.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E+003 
       Octanol/air (Koa) model:  479 
   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 =  78.6737 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.631 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    :  2.99E+005
      Log Koc:  5.476 

 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 = 2.357 (BCF = 227.6)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+010  hours   (4.223E+008 days)
    Half-Life from Model Lake : 1.106E+011  hours   (4.607E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.05            2.61         1000       
   Water     12              1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  3.33            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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