ChemSpider 2D Image | 7-Hydroxy-3-(4-methoxyphenyl)-8-methyl-4H-chromen-4-one | C17H14O4

7-Hydroxy-3-(4-methoxyphenyl)-8-methyl-4H-chromen-4-one

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID4481926

More details:






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

4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-8-methyl- [ACD/Index Name]
7-Hydroxy-3-(4-methoxyphenyl)-8-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenyl)-8-methyl-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-méthoxyphényl)-8-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
116718-51-5 [RN]
7-hydroxy-3-(4-methoxyphenyl)-8-methyl-4h-1-benzopyran-4-one
7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one
7-HYDROXY-4'-METHOXY-8-METHYLISOFLAVONE

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 186.5±22.2 °C
    Index of Refraction: 1.630
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.98
    ACD/KOC (pH 5.5): 1403.39
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 84.15
    ACD/KOC (pH 7.4): 671.09
    Polar Surface Area: 56 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 218.0±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) =  3.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  429.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  179.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.88E-009  (Modified Grain method)
        Subcooled liquid VP: 2.81E-007 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):  44.59
           log Kow used: 3.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16.725 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.45E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.731E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.66  (KowWin est)
      Log Kaw used:  -10.999  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.659
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0543
       Biowin2 (Non-Linear Model)     :   0.9893
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4181  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5436  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5421
       Biowin6 (MITI Non-Linear Model):   0.3588
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2165
     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):  3.75E-005 Pa (2.81E-007 mm Hg)
      Log Koa (Koawin est  ): 14.659
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0801 
           Octanol/air (Koa) model:  112 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.743 
           Mackay model           :  0.865 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 231.5206 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.554 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
          Half-Life =     0.109 Days (at 7E11 mol/cm3)
          Half-Life =      2.619 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2931
          Log Koc:  3.467 
    
     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 = 1.275 (BCF = 18.85)
           log Kow used: 3.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.015E+009  hours   (1.673E+008 days)
        Half-Life from Model Lake :  4.38E+010  hours   (1.825E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              17.21  percent
        Total biodegradation:        0.22  percent
        Total sludge adsorption:    17.00  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       8.73e-006       0.779        1000       
       Water     11.4            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  1.2             8.1e+003     0          
         Persistence Time: 1.85e+003 hr
    
    
    
    
                        

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