ChemSpider 2D Image | gaboroquinone A | C24H18O9

gaboroquinone A

  • Molecular FormulaC24H18O9
  • Average mass450.394 Da
  • Monoisotopic mass450.095093 Da
  • ChemSpider ID8247984

More details:

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

1-(3-Acetyl-4,6-dihydroxy-2-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-(3-Acetyl-4,6-dihydroxy-2-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)-9,10-anthraquinone [ACD/IUPAC Name]
1-(3-Acétyl-4,6-dihydroxy-2-méthoxyphényl)-4,5-dihydroxy-2-(hydroxyméthyl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)- [ACD/Index Name]
gaboroquinone A
1-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL483822/
  • Miscellaneous

    • Chemical Class:

      An anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2 . Isolated from the roots of <ital>Bulbine frutescens</ital>, it exhibits antiplasmodial and antitrypanosomal activities. ChEBI CHEBI:65940
      An anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2 . Isolated from the roots of Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65940, CHEBI:65940

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

Density: 1.6±0.1 g/cm3
Boiling Point: 770.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 270.1±26.4 °C
Index of Refraction: 1.724
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 113.77
ACD/KOC (pH 5.5): 627.30
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 82.1±3.0 dyne/cm
Molar Volume: 287.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-021  (Modified Grain method)
    Subcooled liquid VP: 1.37E-017 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):  0.2661
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.318 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -22.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3075
   Biowin2 (Non-Linear Model)     :   0.9050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3249
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3496
 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):  1.83E-015 Pa (1.37E-017 mm Hg)
  Log Koa (Koawin est  ): 27.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+009 
       Octanol/air (Koa) model:  5.55E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9006 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895E+004
      Log Koc:  4.278 

 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 = 1.169 (BCF = 14.76)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.01E+021  hours   (2.088E+020 days)
    Half-Life from Model Lake : 5.466E+022  hours   (2.277E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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-007       1.25         1000       
   Water     10.3            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.63            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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