ChemSpider 2D Image | Aureusidin | C15H10O6

Aureusidin

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID4444632
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-(3,4-Dihydroxybenzyliden)-4,6-dihydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(3,4-Dihydroxybenzylidene)-4,6-dihydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(3,4-Dihydroxybenzylidène)-4,6-dihydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-, (2Z)- [ACD/Index Name]
Aureusidin [Wiki]
(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-3(2H)-benzofuranone
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one
38216-54-5 [RN]
480-70-6 [RN]
More...

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

C08576 [DBID]
CHEBI:18149 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 244.4±25.0 °C
Index of Refraction: 1.832
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.19
ACD/KOC (pH 5.5): 326.07
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 4.58
ACD/KOC (pH 7.4): 64.39
Polar Surface Area: 107 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 105.2±3.0 dyne/cm
Molar Volume: 167.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-012  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  536.8
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  272.77 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 :   3.77E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.406E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -17.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2133
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.2692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3944
 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):  8.2E-008 Pa (6.15E-010 mm Hg)
  Log Koa (Koawin est  ): 20.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  3.65E+007 
   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 = 230.9750 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 =    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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.058E+004
      Log Koc:  4.024 

 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 = 0.281 (BCF = 1.908)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.627E+016  hours   (1.095E+015 days)
    Half-Life from Model Lake : 2.866E+017  hours   (1.194E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       6.52e-010       0.78         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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