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ChemSpider 2D Image | (1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate | C22H28O12

(1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate

  • Molecular FormulaC22H28O12
  • Average mass484.451 Da
  • Monoisotopic mass484.158081 Da
  • ChemSpider ID10483551

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-glucopyranosyloxy)-1a-(hydroxyméthyl)octahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-glucopyranosyloxy)octahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester [ACD/Index Name]
(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)octahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate
(1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-glucopyranosyloxy)-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate (en)
[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,5a,6,6a-hexahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxybenzoate
1423766-94-2 [RN]
MFCD30176769

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 757.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.8±3.0 kJ/mol
    Flash Point: 262.7±26.4 °C
    Index of Refraction: 1.676
    Molar Refractivity: 110.5±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -1.82
    ACD/LogD (pH 5.5): -1.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.11
    ACD/LogD (pH 7.4): -1.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.38
    Polar Surface Area: 188 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 92.3±5.0 dyne/cm
    Molar Volume: 293.6±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-020  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  3.576e+004
       log Kow used: -1.19 (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:
       Epoxides
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-028  atm-m3/mole
   Group Method:   1.04E-042  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.155E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -25.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0272
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8536
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2140
 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):  2.44E-015 Pa (1.83E-017 mm Hg)
  Log Koa (Koawin est  ): 24.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+009 
       Octanol/air (Koa) model:  6.82E+011 
   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 = 136.4428 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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]:
  Total Kb for pH > 8 at 25 deg C :  4.750E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.624  years  
  Kb Half-Life at pH 7:      46.237  years  

  Total Ka (acid-catalyzed) at 25 deg C :  6.455E-002  L/mol-sec
  Ka Half-Life at pH 7:       3.403  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.269E+024  hours   (9.453E+022 days)
    Half-Life from Model Lake : 2.475E+025  hours   (1.031E+024 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       1.43e-009       1.88         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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