ChemSpider 2D Image | Gardenoside | C17H24O11

Gardenoside

  • Molecular FormulaC17H24O11
  • Average mass404.366 Da
  • Monoisotopic mass404.131866 Da
  • ChemSpider ID390863

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-7-(hydroxyméthyl)-1,4a,7,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
24512-62-7 [RN]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7S,7aS)- [ACD/Index Name]
Gardenoside
Methyl (1S,4aS,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
(1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester
(1S,4aS,7S,7aS)-7-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester
CID 442423
Cyclopenta[c]pyran-4-carboxylicacid, 1-(b-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-,methyl ester, (1S,4aS,7S,7aS)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

INE79XNR2C [DBID]
C09779 [DBID]
UNII:INE79XNR2C [DBID]
UNII-INE79XNR2C [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: 672.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.1±6.0 kJ/mol
Flash Point: 242.1±25.0 °C
Index of Refraction: 1.643
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -4.66
ACD/LogD (pH 5.5): -3.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 87.0±5.0 dyne/cm
Molar Volume: 249.7±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) =  -3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-017  (Modified Grain method)
    Subcooled liquid VP: 1.22E-014 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: -3.99 (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:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.99  (KowWin est)
  Log Kaw used:  -18.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2969
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9479
   Biowin6 (MITI Non-Linear Model):   0.1577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6332
 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):  1.63E-012 Pa (1.22E-014 mm Hg)
  Log Koa (Koawin est  ): 14.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+006 
       Octanol/air (Koa) model:  229 
   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 = 188.2937 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.030 Hrs
   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 :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.377E+017  hours   (1.824E+016 days)
    Half-Life from Model Lake : 4.775E+018  hours   (1.989E+017 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       8.11e-006       1.02         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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