ChemSpider 2D Image | 6-O-{[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl}-beta-D-glucopyranose | C14H21NO8

6-O-{[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl}-β-D-glucopyranose

  • Molecular FormulaC14H21NO8
  • Average mass331.318 Da
  • Monoisotopic mass331.126709 Da
  • ChemSpider ID2298724

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-O-{[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl}-β-D-glucopyranose [ACD/IUPAC Name]
6-O-{[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl}-β-D-glucopyranose [German] [ACD/IUPAC Name]
6-O-{[5-Hydroxy-4-(hydroxyméthyl)-6-méthyl-3-pyridinyl]méthyl}-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 6-O-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]- [ACD/Index Name]
26545-80-2 [RN]
5'-O-(glucopyranosyl)pyridoxine
5'-O-(β-D-glucopyranosyl)pyridoxine
5'-pyridoxine glucoside
pyridoxine β-glucoside
pyridoxine-5'-β-D-glucoside
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 672.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 360.4±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.79
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.06
Polar Surface Area: 153 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 211.8±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) =  -2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-015  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  1e+006
       log Kow used: -2.73 (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:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-024  atm-m3/mole
   Group Method:   4.77E-038  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.196E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.73  (KowWin est)
  Log Kaw used:  -22.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.0424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0169  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9499  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6157
   Biowin6 (MITI Non-Linear Model):   0.0959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4486
 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):  4.84E-011 Pa (3.63E-013 mm Hg)
  Log Koa (Koawin est  ): 19.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+004 
       Octanol/air (Koa) model:  7.36E+006 
   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 = 140.0863 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 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]:
    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: -2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.011E+020  hours   (2.921E+019 days)
    Half-Life from Model Lake : 7.649E+021  hours   (3.187E+020 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       1.38e-010       1.83         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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