ChemSpider 2D Image | Sappanone A | C16H12O5

Sappanone A

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID7993024
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-(3,4-Dihydroxybenzyliden)-7-hydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(3E)-3-(3,4-Dihydroxybenzylidene)-7-hydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(3E)-3-(3,4-Dihydroxybenzylidène)-7-hydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
104778-14-5 [RN]
4H-1-Benzopyran-4-one, 3-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-7-hydroxy-, (3E)- [ACD/Index Name]
Sappanone A
(3E)-3-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one
102067-84-5 [RN]
3-(3,4-dihydroxybenzylidene)-7-hydroxy-2,3-dihydrochromen-4-one

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 605.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 233.2±25.0 °C
    Index of Refraction: 1.754
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.44
    ACD/KOC (pH 5.5): 707.27
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 38.20
    ACD/KOC (pH 7.4): 400.60
    Polar Surface Area: 87 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 81.5±3.0 dyne/cm
    Molar Volume: 186.9±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) =  2.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.7E-011  (Modified Grain method)
        Subcooled liquid VP: 2.73E-009 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):  376
           log Kow used: 2.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  202.33 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 :   8.04E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.681E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.56  (KowWin est)
      Log Kaw used:  -18.483  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.043
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0984
       Biowin2 (Non-Linear Model)     :   0.9705
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6595  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6116  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4473
       Biowin6 (MITI Non-Linear Model):   0.2547
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0983
     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):  3.64E-007 Pa (2.73E-009 mm Hg)
      Log Koa (Koawin est  ): 21.043
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.24 
           Octanol/air (Koa) model:  2.71E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 236.5324 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.543 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.18E+004
          Log Koc:  4.072 
    
     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 = 0.430 (BCF = 2.692)
           log Kow used: 2.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.228E+017  hours   (5.116E+015 days)
        Half-Life from Model Lake : 1.339E+018  hours   (5.581E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.28  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.17  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       2.86e-011       0.705        1000       
       Water     15.5            900          1000       
       Soil      84.4            1.8e+003     1000       
       Sediment  0.142           8.1e+003     0          
         Persistence Time: 1.67e+003 hr
    
    
    
    
                        

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