ChemSpider 2D Image | [1-(beta-D-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl]methyl benzoate | C23H28O11

[1-(β-D-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl benzoate

  • Molecular FormulaC23H28O11
  • Average mass480.462 Da
  • Monoisotopic mass480.163147 Da
  • ChemSpider ID142560

  • defined stereocentres - 5 of 10 defined stereocentres

More details:

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

[1-(β-D-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl benzoate [ACD/IUPAC Name]
[1-(β-D-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl-benzoat [German] [ACD/IUPAC Name]
7-Oxatricyclo[4.3.0.03,9]nonan-8-one, 9-[(benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl- [ACD/Index Name]
Benzoate de [1-(β-D-glucopyranosyloxy)-4-hydroxy-6-méthyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]méthyle [French] [ACD/IUPAC Name]
(4-HYDROXY-6-METHYL-8-OXO-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-7-OXATRICYCLO[4.3.0.0,?]NONAN-9-YL)METHYL BENZOATE
39011-90-0 [RN]
9-((Benzoyloxy)methyl)-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclononan-8-one
albiflorin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 722.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 248.9±26.4 °C
Index of Refraction: 1.662
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.09
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.09
Polar Surface Area: 172 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 84.7±5.0 dyne/cm
Molar Volume: 302.7±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) =  -2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-020  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  2.839e+005
       log Kow used: -2.90 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.90  (KowWin est)
  Log Kaw used:  -19.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5424
   Biowin2 (Non-Linear Model)     :   0.4267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2486
   Biowin6 (MITI Non-Linear Model):   0.6449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0760
 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):  2E-015 Pa (1.5E-017 mm Hg)
  Log Koa (Koawin est  ): 16.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+009 
       Octanol/air (Koa) model:  1.9E+004 
   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 =  78.6338 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.225E+018  hours   (1.344E+017 days)
    Half-Life from Model Lake : 3.518E+019  hours   (1.466E+018 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       0.000732        3.26         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 971 hr

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