ChemSpider 2D Image | 4-Hydroxy-3-methylphenyl beta-D-glucopyranoside | C13H18O7

4-Hydroxy-3-methylphenyl β-D-glucopyranoside

  • Molecular FormulaC13H18O7
  • Average mass286.278 Da
  • Monoisotopic mass286.105255 Da
  • ChemSpider ID10187369

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-2-(4-hydroxy-3-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
25712-94-1 [RN]
4-Hydroxy-3-methylphenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-Hydroxy-3-methylphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 4-hydroxy-3-méthylphényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-hydroxy-3-methylphenyl [ACD/Index Name]
(2S,3R,4S,5S,6R)-2-(4-hydroxy-3-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol
homoarbutin

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

Density: 1.5±0.0 g/cm3
Boiling Point: 563.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 89.1±0.0 kJ/mol
Flash Point: 294.4±0.0 °C
Index of Refraction: 1.637
Molar Refractivity: 68.7±0.0 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.95
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.94
Polar Surface Area: 120 Å2
Polarizability: 27.2±0.0 10-24cm3
Surface Tension: 68.4±0.0 dyne/cm
Molar Volume: 191.2±0.0 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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-013  (Modified Grain method)
    Subcooled liquid VP: 6.67E-011 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):  1.306e+005
       log Kow used: -0.43 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-019  atm-m3/mole
   Group Method:   2.56E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -17.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2012
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1211  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9437
   Biowin6 (MITI Non-Linear Model):   0.6062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9338
 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):  8.89E-009 Pa (6.67E-011 mm Hg)
  Log Koa (Koawin est  ): 16.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  337 
       Octanol/air (Koa) model:  1.69E+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 = 100.9592 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.505E+015  hours   (3.127E+014 days)
    Half-Life from Model Lake : 8.187E+016  hours   (3.411E+015 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       5.58e-008       2.54         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


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