ChemSpider 2D Image | Aloin B | C21H22O9

Aloin B

  • Molecular FormulaC21H22O9
  • Average mass418.394 Da
  • Monoisotopic mass418.126373 Da
  • ChemSpider ID14269
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

Aloin B
(10R)-1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-9(10H)-anthracenon [German]
(10R)-1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-9(10H)-anthracenone
(10R)-1,8-Dihydroxy-3-(hydroxyméthyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-9(10H)-anthracénone [French]
(10R)-10-β-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone
(1S)-1,5-Anhydro-1-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9R)-4,5-dihydroxy-2-(hydroxyméthyl)-10-oxo-9,10-dihydro-9-anthracényl]-D-glucitol [French] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol
10-(1',5'-Anhydroglucosyl)-aloe-emodin-9-anthrone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10305 [DBID]
NSC 227189 [DBID]
NSC 631263 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 268.0±26.4 °C
Index of Refraction: 1.741
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.26
ACD/KOC (pH 5.5): 182.57
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 42.94
Polar Surface Area: 168 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 99.8±3.0 dyne/cm
Molar Volume: 253.9±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-021  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  237.7
       log Kow used: 0.55 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8300 mg/L (20 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  8300.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -18.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2878
   Biowin2 (Non-Linear Model)     :   0.7628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0812  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6080
   Biowin6 (MITI Non-Linear Model):   0.0904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6696
 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):  8.69E-016 Pa (6.52E-018 mm Hg)
  Log Koa (Koawin est  ): 19.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+009 
       Octanol/air (Koa) model:  8.17E+006 
   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 = 277.2812 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.774 Min
   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    :  471.2
      Log Koc:  2.673 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.588E+017  hours   (1.912E+016 days)
    Half-Life from Model Lake : 5.006E+018  hours   (2.086E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0162          0.926        1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 545 hr




                    

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