ChemSpider 2D Image | Demethoxycapillarisin | C15H10O6

Demethoxycapillarisin

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID4475556

More details:






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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenoxy)- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
61854-36-2 [RN]
6-Demethoxycapillarisin
Demethoxycapillarisin
[61854-36-2] [RN]
5,7-DIHYDROXY-2-(4-HYDROXYPHENOXY)CHROMEN-4-ONE
MFCD06410654

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 535.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 207.5±23.6 °C
    Index of Refraction: 1.729
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 41.66
    ACD/KOC (pH 5.5): 478.30
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 2.30
    ACD/KOC (pH 7.4): 26.38
    Polar Surface Area: 96 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 82.3±3.0 dyne/cm
    Molar Volume: 179.9±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) =  2.88
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.88E-011  (Modified Grain method)
        Subcooled liquid VP: 2.84E-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):  194.1
           log Kow used: 2.88 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  123.68 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 :   3.93E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.529E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.88  (KowWin est)
      Log Kaw used:  -14.794  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.674
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2294
       Biowin2 (Non-Linear Model)     :   0.9967
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5970  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6169
       Biowin6 (MITI Non-Linear Model):   0.4889
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3963
     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):  3.79E-007 Pa (2.84E-009 mm Hg)
      Log Koa (Koawin est  ): 17.674
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.92 
           Octanol/air (Koa) model:  1.16E+005 
       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 = 230.8350 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.556 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): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2630
          Log Koc:  3.420 
    
     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 = 0.679 (BCF = 4.774)
           log Kow used: 2.88 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.52E+013  hours   (1.05E+012 days)
        Half-Life from Model Lake :  2.75E+014  hours   (1.146E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.79  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.67  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       1.27e-007       0.945        1000       
       Water     13.4            900          1000       
       Soil      86.4            1.8e+003     1000       
       Sediment  0.234           8.1e+003     0          
         Persistence Time: 1.76e+003 hr
    
    
    
    
                        

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