ChemSpider 2D Image | MFCD01725365 | C21H20O10

MFCD01725365

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID90027

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
1,6-DIHYDROXY-3-METHYL-8-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-9,10-DIHYDROANTHRACENE-9,10-DIONE
23313-21-5 [RN]
3,8-Dihydroxy-6-methyl-9,10-dioxo-9,10-dihydro-1-anthracenyl β-D-glucopyranoside [ACD/IUPAC Name]
3,8-Dihydroxy-6-methyl-9,10-dioxo-9,10-dihydro-1-anthracenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
9,10-Anthracenedione, 1-(β-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl- [ACD/Index Name]
Anthraglycoside B
Emodin 8-glucoside
Emodin 8-O-β-D-glucopyranoside
Emodin 8-β-D-Glucopyranoside
More...

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

YY0Q8Q1T3H [DBID]
C10345 [DBID]
NSC 257449 [DBID]
UNII:YY0Q8Q1T3H [DBID]
UNII-YY0Q8Q1T3H [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 798.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 121.8±3.0 kJ/mol
    Flash Point: 284.2±26.4 °C
    Index of Refraction: 1.725
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 3.87
    ACD/KOC (pH 5.5): 85.92
    ACD/LogD (pH 7.4): -0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.57
    Polar Surface Area: 174 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 95.8±3.0 dyne/cm
    Molar Volume: 259.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-021  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  51.72
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6929e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.740E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -24.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2611
   Biowin2 (Non-Linear Model)     :   0.8385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8097  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8169
   Biowin6 (MITI Non-Linear Model):   0.1808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1353
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.97E-016 Pa (4.48E-018 mm Hg)
  Log Koa (Koawin est  ): 25.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E+009 
       Octanol/air (Koa) model:  9.77E+012 
   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 = 237.1098 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -1.252 (BCF = 0.05599)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+023  hours   (4.973E+021 days)
    Half-Life from Model Lake : 1.302E+024  hours   (5.425E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.03e-007       1.08         1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 625 hr

    Click to predict properties on the Chemicalize site


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