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
C17786
More...

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

    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

    Click to predict properties on the Chemicalize site


    Advertisement