ChemSpider 2D Image | Isosalicin | C13H18O7

Isosalicin

  • Molecular FormulaC13H18O7
  • Average mass286.278 Da
  • Monoisotopic mass286.105255 Da
  • ChemSpider ID8119364

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Hydroxybenzyl β-D-glucopyranoside [ACD/IUPAC Name]
2-Hydroxybenzyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
7724-09-6 [RN]
Isosalicin
β-D-Glucopyranoside de 2-hydroxybenzyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (2-hydroxyphenyl)methyl [ACD/Index Name]
(2-hydroxyphenyl)methyl β-D-glucopyranoside
(2R,3R,4S,5S,6R)-2-[(2-hydroxybenzyl)oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
2-(β-D-glucopyranosyloxymethyl)phenol
7724-09-06
More...
  • Miscellaneous

    • Chemical Class:

      A beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a (2-hydroxybenzyl)oxy group. It is isolated from the flowers of Filipendula ulmaria. ChEBI CHEBI:153572

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

Density: 1.5±0.1 g/cm3
Boiling Point: 532.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 276.0±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 68.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.04
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.00
Polar Surface Area: 120 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 82.2±5.0 dyne/cm
Molar Volume: 188.7±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) =  -1.28

 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: 6.66E-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):  6.896e+005
       log Kow used: -1.28 (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 :   1.31E-019  atm-m3/mole
   Group Method:   3.54E-030  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.539E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.28  (KowWin est)
  Log Kaw used:  -17.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6673
   Biowin2 (Non-Linear Model)     :   0.0734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6610
   Biowin6 (MITI Non-Linear Model):   0.2125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7675
 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):  8.88E-009 Pa (6.66E-011 mm Hg)
  Log Koa (Koawin est  ): 15.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  338 
       Octanol/air (Koa) model:  2.4E+003 
   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 = 108.4764 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 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: -1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.562E+015  hours   (3.151E+014 days)
    Half-Life from Model Lake : 8.249E+016  hours   (3.437E+015 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       5.55e-008       2.37         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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