ChemSpider 2D Image | 4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl 6-O-acetyl-beta-D-allopyranoside | C23H22O11

4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl 6-O-acetyl-β-D-allopyranoside

  • Molecular FormulaC23H22O11
  • Average mass474.414 Da
  • Monoisotopic mass474.116211 Da
  • ChemSpider ID169656

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl 6-O-acetyl-β-D-allopyranoside [ACD/IUPAC Name]
4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl-6-O-acetyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-O-Acétyl-β-D-allopyranoside de 4,7-dihydroxy-3-méthyl-9,10-dioxo-9,10-dihydro-2-anthracényle [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 3-[(6-O-acetyl-β-D-allopyranosyl)oxy]-1,6-dihydroxy-2-methyl- [ACD/Index Name]
1,3,6-Tmaqag
1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-acetylglucoside)
1,3,6-Trihydroxy-2-methyl-9,10-anthra-quinone-3-O-(6'-O-acetyl)-β-D-glucoside
132367-98-7 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 766.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 266.5±26.4 °C
Index of Refraction: 1.678
Molar Refractivity: 112.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 14.61
ACD/KOC (pH 5.5): 226.90
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.39
Polar Surface Area: 180 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 82.9±3.0 dyne/cm
Molar Volume: 298.3±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-021  (Modified Grain method)
    Subcooled liquid VP: 2.78E-018 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):  5.927
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -25.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2566
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8144  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8749
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0948
 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):  3.71E-016 Pa (2.78E-018 mm Hg)
  Log Koa (Koawin est  ): 27.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+009 
       Octanol/air (Koa) model:  9.25E+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 = 246.1019 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.632E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.478  days   
  Kb Half-Life at pH 7:     304.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.007 (BCF = 1.016)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+024  hours   (8.002E+022 days)
    Half-Life from Model Lake : 2.095E+025  hours   (8.73E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       4.8e-009        1.04         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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