ChemSpider 2D Image | Aucubin | C15H22O9

Aucubin

  • Molecular FormulaC15H22O9
  • Average mass346.330 Da
  • Monoisotopic mass346.126373 Da
  • ChemSpider ID82585
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyr-1-yl-β-D-glucopyranoside
(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyr-1-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxyméthyl)-1,4a,5,7a-tétrahydrocyclopenta[c]pyran-1-yl]oxy}-6-(hydroxyméthyl)tétrahydro-2H-pyran-3,4,5-triol
(2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
[1S-(1a,4aa,5a,7a)]-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl-b-D-glucopyranoside
207-540-8 [EINECS]
2G52GS8UML
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

50340 [DBID]
55561_FLUKA [DBID]
AIDS031379 [DBID]
AIDS-031379 [DBID]
C09771 [DBID]
NSC 407293 [DBID]
NSC407293 [DBID]
ZINC04098334 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 669.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.5±6.0 kJ/mol
    Flash Point: 358.4±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -3.17
    ACD/LogD (pH 5.5): -2.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.10
    ACD/LogD (pH 7.4): -2.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.10
    Polar Surface Area: 149 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 88.6±5.0 dyne/cm
    Molar Volume: 214.6±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) =  -3.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  557.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  239.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.11E-015  (Modified Grain method)
        Subcooled liquid VP: 2.31E-013 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):  1e+006
           log Kow used: -3.49 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  3.56e+005 mg/L (20 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  356000.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.12E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.058E-022 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.49  (KowWin est)
      Log Kaw used:  -16.062  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.572
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4930
       Biowin2 (Non-Linear Model)     :   0.0041
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3676  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0955  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8824
       Biowin6 (MITI Non-Linear Model):   0.1203
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0474
     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):  3.08E-011 Pa (2.31E-013 mm Hg)
      Log Koa (Koawin est  ): 12.572
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.74E+004 
           Octanol/air (Koa) model:  0.916 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.987 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 243.6402 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.527 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    48.687500 E-17 cm3/molecule-sec
          Half-Life =     0.024 Days (at 7E11 mol/cm3)
          Half-Life =     33.894 Min
       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 = 0.500 (BCF = 3.162)
           log Kow used: -3.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.14E+014  hours   (2.141E+013 days)
        Half-Life from Model Lake : 5.607E+015  hours   (2.336E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       0.000454        0.368        1000       
       Water     34.5            208          1000       
       Soil      65.4            416          1000       
       Sediment  0.0597          1.87e+003    0          
         Persistence Time: 386 hr
    
    
    
    
                        

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