ChemSpider 2D Image | Capillarisin | C16H12O7

Capillarisin

  • Molecular FormulaC16H12O7
  • Average mass316.262 Da
  • Monoisotopic mass316.058289 Da
  • ChemSpider ID4444711

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

2-(p-Hydroxyphenoxy)-6-methoxy-5,7-dihydroxychromone
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphénoxy)-6-méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
56365-38-9 [RN]
Capillarisin
[56365-38-9] [RN]
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-1-benzopyran-4-one
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08999 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 582.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 221.2±23.6 °C
    Index of Refraction: 1.695
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 37.74
    ACD/KOC (pH 5.5): 445.11
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 2.04
    ACD/KOC (pH 7.4): 24.03
    Polar Surface Area: 105 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 75.2±3.0 dyne/cm
    Molar Volume: 203.9±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) =  2.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.84E-012  (Modified Grain method)
        Subcooled liquid VP: 5.78E-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):  182.9
           log Kow used: 2.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  64.301 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 :   2.32E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.329E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.71  (KowWin est)
      Log Kaw used:  -16.023  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.733
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3470
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4726  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7150
       Biowin6 (MITI Non-Linear Model):   0.5771
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5902
     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):  7.71E-008 Pa (5.78E-010 mm Hg)
      Log Koa (Koawin est  ): 18.733
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  38.9 
           Octanol/air (Koa) model:  1.33E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 231.6646 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 =     4.375000 E-17 cm3/molecule-sec
          Half-Life =     0.262 Days (at 7E11 mol/cm3)
          Half-Life =      6.287 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8576
          Log Koc:  3.933 
    
     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 = 0.544 (BCF = 3.5)
           log Kow used: 2.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.488E+014  hours   (1.87E+013 days)
        Half-Life from Model Lake : 4.896E+015  hours   (2.04E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.86  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.75  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       3.97e-008       0.942        1000       
       Water     14.3            900          1000       
       Soil      85.5            1.8e+003     1000       
       Sediment  0.176           8.1e+003     0          
         Persistence Time: 1.72e+003 hr
    
    
    
    
                        

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