Found 212 results

Search term: MF = 'C_{22}H_{14}N_{4}O_{2}'
ChemSpider 2D Image | 3-[(2-Oxo-2H-indol-3-yl)amino]-2-phenyl-4(3H)-quinazolinone | C22H14N4O2

3-[(2-Oxo-2H-indol-3-yl)amino]-2-phenyl-4(3H)-quinazolinone

  • Molecular FormulaC22H14N4O2
  • Average mass366.372 Da
  • Monoisotopic mass366.111664 Da
  • ChemSpider ID299246

More details:

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

3-[(2-Oxo-2H-indol-3-yl)amino]-2-phenyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-[(2-Oxo-2H-indol-3-yl)amino]-2-phenyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-[(2-Oxo-2H-indol-3-yl)amino]-2-phényl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-{[(3Z)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]amino}-2-phenylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-[(2-oxo-2H-indol-3-yl)amino]-2-phenyl- [ACD/Index Name]
4(3H)-Quinazolinone, 3-[[(3Z)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]amino]-2-phenyl-
3-(2-Oxo-1,2-dihydro-indol-3-ylideneamino)-2-phenyl-3H-quinazolin-4-one
3-[(2-oxo(1H-benzo[d]azolin-3-ylidene))azamethyl]-2-phenyl-3-hydroquinazolin-4-one
3-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)amino]-2-phenyl-4(3H)-quinazolinone
3-[(2-oxoindol-3-yl)amino]-2-phenylquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC356373 [DBID]
ZINC01156516 [DBID]
ZINC01583019 [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: 602.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 317.9±34.3 °C
    Index of Refraction: 1.738
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.63
    ACD/KOC (pH 5.5): 475.91
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.63
    ACD/KOC (pH 7.4): 475.91
    Polar Surface Area: 74 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 60.4±7.0 dyne/cm
    Molar Volume: 263.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  7.713
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -10.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.4026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6521
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0987
 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-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 14.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  29.6 
   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 = 177.7647 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  2.953E+006
      Log Koc:  6.470 

 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 = 1.830 (BCF = 67.53)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.83E+009  hours   (1.179E+008 days)
    Half-Life from Model Lake : 3.087E+010  hours   (1.286E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0252          1.37         1000       
   Water     14.7            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.649           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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