ChemSpider 2D Image | (-)-Desoxyaloin | C21H22O8

(-)-Desoxyaloin

  • Molecular FormulaC21H22O8
  • Average mass402.395 Da
  • Monoisotopic mass402.131470 Da
  • ChemSpider ID154129

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(-)-Desoxyaloin
(1S)-1,5-Anhydro-1-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydro-9-anthracenyl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydro-9-anthracenyl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9R)-4,5-dihydroxy-2-méthyl-10-oxo-9,10-dihydro-9-anthracényl]-D-glucitol [French] [ACD/IUPAC Name]
18262-45-8 [RN]
D-Glucitol, 1,5-anhydro-1-C-[(9R)-9,10-dihydro-4,5-dihydroxy-2-methyl-10-oxo-9-anthracenyl]-, (1S)- [ACD/Index Name]
1,8-DIHYDROXY-3-METHYL-10-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-10H-ANTHRACEN-9-ONE
1,8-DIHYDROXY-3-METHYL-10-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-9,10-DIHYDROANTHRACEN-9-ONE
9(10H)-ANTHRACENONE,10-B-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-METHYL-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 689.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 245.9±25.0 °C
Index of Refraction: 1.716
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.03
ACD/KOC (pH 5.5): 796.80
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 26.38
ACD/KOC (pH 7.4): 262.66
Polar Surface Area: 148 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 88.1±3.0 dyne/cm
Molar Volume: 256.4±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):  647.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-019  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  16.77
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.598E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -17.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1913
   Biowin2 (Non-Linear Model)     :   0.7016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5916
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1724
 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):  2.77E-014 Pa (2.08E-016 mm Hg)
  Log Koa (Koawin est  ): 19.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+008 
       Octanol/air (Koa) model:  8.61E+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 = 274.0082 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.105 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    :  243.9
      Log Koc:  2.387 

 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 = -0.642 (BCF = 0.2279)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+016  hours   (6.863E+014 days)
    Half-Life from Model Lake : 1.797E+017  hours   (7.487E+015 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       0.0105          0.937        1000       
   Water     23.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 665 hr

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