ChemSpider 2D Image | 6-O-{(1R,3S,5S,8S)-8-[(1E,3Z)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-8-hydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl}-beta-D-glucopyranose | C21H30O11

6-O-{(1R,3S,5S,8S)-8-[(1E,3Z)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-8-hydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl}-β-D-glucopyranose

  • Molecular FormulaC21H30O11
  • Average mass458.456 Da
  • Monoisotopic mass458.178802 Da
  • ChemSpider ID9640123
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

6-O-{(1R,3S,5S,8S)-8-[(1E,3Z)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-8-hydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl}-β-D-glucopyranose [ACD/IUPAC Name]
6-O-{(1R,3S,5S,8S)-8-[(1E,3Z)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-8-hydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl}-β-D-glucopyranose [German] [ACD/IUPAC Name]
6-O-{(1R,3S,5S,8S)-8-[(1E,3Z)-4-Carboxy-3-méthyl-1,3-butadién-1-yl]-8-hydroxy-1,5-diméthyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl}-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 6-O-[(1R,3S,5S,8S)-8-[(1E,3Z)-4-carboxy-3-methyl-1,3-butadien-1-yl]-8-hydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 737.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.8±6.0 kJ/mol
Flash Point: 255.0±26.4 °C
Index of Refraction: 1.622
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 77.7±5.0 dyne/cm
Molar Volume: 304.6±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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-020  (Modified Grain method)
    Subcooled liquid VP: 1.29E-017 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):  1.505e+004
       log Kow used: -0.78 (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:
       Esters-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.690E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -21.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1646
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8388  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9068
   Biowin6 (MITI Non-Linear Model):   0.1347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2280
 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):  1.72E-015 Pa (1.29E-017 mm Hg)
  Log Koa (Koawin est  ): 21.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+009 
       Octanol/air (Koa) model:  2.84E+008 
   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 = 195.5949 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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]:
    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: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.582E+020  hours   (1.492E+019 days)
    Half-Life from Model Lake : 3.907E+021  hours   (1.628E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.56e-006       1.05         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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