ChemSpider 2D Image | 2-Hydroxy-3-(2-oxo-2H-chromen-3-yl)-4(1H)-quinolinone | C18H11NO4

2-Hydroxy-3-(2-oxo-2H-chromen-3-yl)-4(1H)-quinolinone

  • Molecular FormulaC18H11NO4
  • Average mass305.284 Da
  • Monoisotopic mass305.068817 Da
  • ChemSpider ID725715

More details:

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

2(1H)-quinolinone, 4-hydroxy-3-(2-oxo-2H-1-benzopyran-3-yl)-
2-Hydroxy-3-(2-oxo-2H-chromen-3-yl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Hydroxy-3-(2-oxo-2H-chromén-3-yl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Hydroxy-3-(2-oxo-2H-chromen-3-yl)-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 2-hydroxy-3-(2-oxo-2H-1-benzopyran-3-yl)- [ACD/Index Name]
205942-59-2 [RN]
4-Hydroxy-3-(2-oxo-2H-chromen-3-yl)-1H-quinolin-2-one
4-hydroxy-3-(2-oxo-2H-chromen-3-yl)-2(1H)-quinolinone
4-hydroxy-3-(2-oxo-2H-chromen-3-yl)quinolin-2(1H)-one
4-hydroxy-3-(2-oxochromen-3-yl)-1H-quinolin-2-one

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

BAS 00219286 [DBID]
BIM-0022615.P001 [DBID]
CBMicro_022585 [DBID]
ZINC00354095 [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: 451.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 227.1±28.7 °C
    Index of Refraction: 1.725
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 29.15
    ACD/KOC (pH 5.5): 271.21
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.03
    Polar Surface Area: 76 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 72.8±3.0 dyne/cm
    Molar Volume: 203.8±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  410.6
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.325E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7082
   Biowin2 (Non-Linear Model)     :   0.8192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3408
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3660
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 16.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  2.56E+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 =  61.8647 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   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    :  18.49
      Log Koc:  1.267 

 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 = -0.237 (BCF = 0.579)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.896E+012  hours   (3.706E+011 days)
    Half-Life from Model Lake : 9.704E+013  hours   (4.043E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000122        0.223        1000       
   Water     29.2            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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