ChemSpider 2D Image | 3-Hydroxy-2-phenyl-4(1H)-quinolinone | C15H11NO2

3-Hydroxy-2-phenyl-4(1H)-quinolinone

  • Molecular FormulaC15H11NO2
  • Average mass237.253 Da
  • Monoisotopic mass237.078979 Da
  • ChemSpider ID2044642

More details:

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

31588-18-8 [RN]
3-Hydroxy-2-phenyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Hydroxy-2-phényl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Hydroxy-2-phenyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-hydroxy-2-phenylquinolin-4(1H)-one
4(1H)-Quinolinone, 3-hydroxy-2-phenyl- [ACD/Index Name]
[31588-18-8] [RN]
2-phenyl-3-hydroxy-4(1H)-quinolinone
2-Phenyl-3-hydroxy-4(1H)-quinolone
3-hydroxy-2-phenyl-1,4-dihydroquinolin-4-one
More...

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

ZINC00169259 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 411.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 202.8±28.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.52
    ACD/KOC (pH 5.5): 875.47
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.16
    ACD/KOC (pH 7.4): 871.96
    Polar Surface Area: 49 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 179.2±3.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-008 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):  388.2
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.059 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.029E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6945
   Biowin2 (Non-Linear Model)     :   0.5490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2014
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3415
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 10.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.00577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9598 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.007 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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.58
      Log Koc:  1.619 

 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 = 0.132 (BCF = 1.357)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.856E+006  hours   (2.44E+005 days)
    Half-Life from Model Lake : 6.388E+007  hours   (2.662E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0361          3.07         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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