ChemSpider 2D Image | mussaenoside | C17H26O10

mussaenoside

  • Molecular FormulaC17H26O10
  • Average mass390.382 Da
  • Monoisotopic mass390.152588 Da
  • ChemSpider ID158664

  • 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-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, methyl ester, (1S,4aS,7S,7aS)- [ACD/Index Name]
Methyl (1S,4aS,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
mussaenoside
(1S,4aS,7S,7aS)-Methyl 7-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
[64421-27-8] [RN]
64421-27-8 [RN]
CYCLOPENTA[C]PYRAN-4-CARBOXYLICACID, 1-(B-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-7-HYDROXY-7-METHYL-,METHYL ESTER, (1S,4AS,7S,7AS)-
methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 603.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 103.0±6.0 kJ/mol
    Flash Point: 215.7±25.0 °C
    Index of Refraction: 1.602
    Molar Refractivity: 88.9±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: -2.45
    ACD/LogD (pH 5.5): -1.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.04
    ACD/LogD (pH 7.4): -1.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.04
    Polar Surface Area: 155 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 73.3±5.0 dyne/cm
    Molar Volume: 259.1±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) =  -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-015  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  3.295e+005
       log Kow used: -2.31 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.289E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.31  (KowWin est)
  Log Kaw used:  -17.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1448
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8486  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8065
   Biowin6 (MITI Non-Linear Model):   0.0937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3019
 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):  5.35E-011 Pa (4.01E-013 mm Hg)
  Log Koa (Koawin est  ): 15.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+004 
       Octanol/air (Koa) model:  352 
   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 = 123.8979 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 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: -2.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+016  hours   (5.773E+014 days)
    Half-Life from Model Lake : 1.511E+017  hours   (6.297E+015 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       6.83e-006       1.45         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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