ChemSpider 2D Image | (2R)-2-(2-{[4-(beta-D-Glucopyranosyloxy)benzyl]oxy}-2-oxoethyl)-2-hydroxy-4-methylpentanoic acid | C21H30O11

(2R)-2-(2-{[4-(β-D-Glucopyranosyloxy)benzyl]oxy}-2-oxoethyl)-2-hydroxy-4-methylpentanoic acid

  • Molecular FormulaC21H30O11
  • Average mass458.456 Da
  • Monoisotopic mass458.178802 Da
  • ChemSpider ID9794249

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R)-2-(2-{[4-(β-D-Glucopyranosyloxy)benzyl]oxy}-2-oxoethyl)-2-hydroxy-4-methylpentanoic acid [ACD/IUPAC Name]
(2R)-2-(2-{[4-(β-D-Glucopyranosyloxy)benzyl]oxy}-2-oxoethyl)-2-hydroxy-4-methylpentansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-(2-{[4-(β-D-glucopyranosyloxy)benzyl]oxy}-2-oxoéthyl)-2-hydroxy-4-méthylpentanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2-hydroxy-2-(2-methylpropyl)-, 4-[[4-(β-D-glucopyranosyloxy)phenyl]methyl] ester, (2R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 734.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 252.7±26.4 °C
Index of Refraction: 1.593
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 320.9±3.0 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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-019  (Modified Grain method)
    Subcooled liquid VP: 1.2E-016 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):  3520
       log Kow used: -0.04 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -18.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0117
   Biowin2 (Non-Linear Model)     :   0.9420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0518  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2326  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9198
   Biowin6 (MITI Non-Linear Model):   0.3632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8735
 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):  1.6E-014 Pa (1.2E-016 mm Hg)
  Log Koa (Koawin est  ): 18.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+008 
       Octanol/air (Koa) model:  3.78E+005 
   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 =  98.5754 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 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]:
  Total Kb for pH > 8 at 25 deg C :  1.281E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.715  years  
  Kb Half-Life at pH 7:      17.147  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.646E+016  hours   (3.602E+015 days)
    Half-Life from Model Lake : 9.432E+017  hours   (3.93E+016 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       0.00508         2.6          1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 577 hr

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