ChemSpider 2D Image | (1S)-5-Deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-D-xylulose | C21H24O9

(1S)-5-Deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-D-xylulose

  • Molecular FormulaC21H24O9
  • Average mass420.410 Da
  • Monoisotopic mass420.142029 Da
  • ChemSpider ID140079

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-5-Deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-D-xylulose [ACD/IUPAC Name]
(1s)-5-deoxy-1-o-methyl-1-c-[(2r,3s)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-d-xylulose
(1S)-5-Désoxy-1-O-méthyl-1-C-[(2R,3S)-3,5,7,10-tétrahydroxy-6-méthyl-4-oxo-1,2,3,4-tétrahydro-2-anthracényl]-D-xylulose [French] [ACD/IUPAC Name]
D-threo-2-Pentulose, 5-deoxy-1-O-methyl-1-C-[(2R,3S)-1,2,3,4-tetrahydro-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-2-anthracenyl]-, (1S)- [ACD/Index Name]
(2S,3R)-3-[(1S,3S,4R)-3,4-DIHYDROXY-1-METHOXY-2-OXOPENTYL]-2,6,8,9-TETRAHYDROXY-7-METHYL-1,2,3,4-TETRAHYDROANTHRACEN-1-ONE
(2S,3R)-3-[(1S,3S,4R)-3,4-DIHYDROXY-1-METHOXY-2-OXOPENTYL]-2,6,8,9-TETRAHYDROXY-7-METHYL-3,4-DIHYDRO-2H-ANTHRACEN-1-ONE
1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIHYDROXY-2-OXO-PENTYL)-3,10-DIHYDRO-2H-ANTHRACEN-9-ONE
100927-15-9 [RN]
10183-93-4 [RN]
17050-67-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC328422 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 719.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 253.5±26.4 °C
Index of Refraction: 1.690
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 23.48
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 82.8±3.0 dyne/cm
Molar Volume: 276.3±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-019  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  196.2
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3208e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.314E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -17.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1467
   Biowin2 (Non-Linear Model)     :   0.4842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2503
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8267
 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):  1.55E-014 Pa (1.16E-016 mm Hg)
  Log Koa (Koawin est  ): 19.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+008 
       Octanol/air (Koa) model:  4.56E+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 = 289.3412 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.616 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    :  18.7
      Log Koc:  1.272 

 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 = -0.706 (BCF = 0.197)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+016  hours   (4.466E+014 days)
    Half-Life from Model Lake : 1.169E+017  hours   (4.872E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0129          0.887        1000       
   Water     26.2            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.0933          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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