ChemSpider 2D Image | Aurantio-obtusin beta-D-glucoside | C23H24O12

Aurantio-obtusin β-D-glucoside

  • Molecular FormulaC23H24O12
  • Average mass492.430 Da
  • Monoisotopic mass492.126770 Da
  • ChemSpider ID391073

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

129025-96-3 [RN]
3-(β-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione
4,6-Dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl β-D-glucopyranoside [ACD/IUPAC Name]
4,6-Dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
9,10-Anthracenedione, 3-(β-D-glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl- [ACD/Index Name]
Aurantio-obtusin β-D-glucoside
β-D-Glucopyranoside de 4,6-dihydroxy-3,5-diméthoxy-7-méthyl-9,10-dioxo-9,10-dihydro-2-anthracényle [French] [ACD/IUPAC Name]
1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione
1,7-DIHYDROXY-2,8-DIMETHOXY-6-METHYL-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-9,10-DIHYDROANTHRACENE-9,10-DIONE
4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl β-D-glucopyranoside
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10303 [DBID]
CHEBI:28268 [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: 845.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 128.7±3.0 kJ/mol
    Flash Point: 292.1±27.8 °C
    Index of Refraction: 1.681
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.27
    ACD/KOC (pH 5.5): 37.24
    ACD/LogD (pH 7.4): -1.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 192 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 83.4±3.0 dyne/cm
    Molar Volume: 307.3±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-023  (Modified Grain method)
    Subcooled liquid VP: 9.87E-020 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):  31.14
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.94e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.136E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -26.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4963
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0131
   Biowin6 (MITI Non-Linear Model):   0.3099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5231
 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):  1.32E-017 Pa (9.87E-020 mm Hg)
  Log Koa (Koawin est  ): 27.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+011 
       Octanol/air (Koa) model:  3.77E+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 = 201.1238 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  22.2
      Log Koc:  1.346 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.639E+025  hours   (1.516E+024 days)
    Half-Life from Model Lake :  3.97E+026  hours   (1.654E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.19e-008       1.28         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

    Click to predict properties on the Chemicalize site


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