ChemSpider 2D Image | 4,5-Dihydroxy-7-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl 3-O-acetyl-6-deoxy-alpha-L-mannopyranoside | C23H22O10

4,5-Dihydroxy-7-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl 3-O-acetyl-6-deoxy-α-L-mannopyranoside

  • Molecular FormulaC23H22O10
  • Average mass458.415 Da
  • Monoisotopic mass458.121307 Da
  • ChemSpider ID9987184

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-O-Acétyl-6-désoxy-α-L-mannopyranoside de 4,5-dihydroxy-7-méthyl-9,10-dioxo-9,10-dihydro-2-anthracényle [French] [ACD/IUPAC Name]
4,5-Dihydroxy-7-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl 3-O-acetyl-6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
4,5-Dihydroxy-7-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl-3-O-acetyl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
9,10-Anthracenedione, 3-[(3-O-acetyl-6-deoxy-α-L-mannopyranosyl)oxy]-1,8-dihydroxy-6-methyl- [ACD/Index Name]
3'-O-AcetylfrangulinA
4,5-dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 3-O-acetyl-6-deoxy-α-L-mannopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518553/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 739.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 257.9±26.4 °C
Index of Refraction: 1.681
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 96.78
ACD/KOC (pH 5.5): 827.96
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 8.97
Polar Surface Area: 160 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 85.3±5.0 dyne/cm
Molar Volume: 290.5±5.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-019  (Modified Grain method)
    Subcooled liquid VP: 3.26E-016 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):  1.561
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1510.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -21.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1054
   Biowin2 (Non-Linear Model)     :   0.9578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7123
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1435
 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):  4.35E-014 Pa (3.26E-016 mm Hg)
  Log Koa (Koawin est  ): 23.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+007 
       Octanol/air (Koa) model:  1.69E+011 
   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 = 224.0940 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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 :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.621 (BCF = 4.176)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.474E+019  hours   (2.281E+018 days)
    Half-Life from Model Lake : 5.972E+020  hours   (2.488E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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-006       1.15         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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