ChemSpider 2D Image | salireposide | C20H22O9

salireposide

  • Molecular FormulaC20H22O9
  • Average mass406.383 Da
  • Monoisotopic mass406.126373 Da
  • ChemSpider ID104951
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

16955-55-8 [RN]
2-(β-D-Glucopyranosyloxy)-5-hydroxybenzyl benzoate [ACD/IUPAC Name]
2-(β-D-Glucopyranosyloxy)-5-hydroxybenzyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 2-(β-D-glucopyranosyloxy)-5-hydroxybenzyle [French] [ACD/IUPAC Name]
salireposide
β-D-Glucopyranoside, 2-((benzoyloxy)methyl)-4-hydroxyphenyl
β-D-Glucopyranoside, 2-[(benzoyloxy)methyl]-4-hydroxyphenyl [ACD/Index Name]
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]methyl benzoate
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YUB3J70275 [DBID]
UNII:YUB3J70275 [DBID]
UNII-YUB3J70275 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 676.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 240.5±25.0 °C
Index of Refraction: 1.653
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.94
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.76
Polar Surface Area: 146 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 273.5±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-017  (Modified Grain method)
    Subcooled liquid VP: 5.63E-015 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):  3493
       log Kow used: 0.57 (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
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-023  atm-m3/mole
   Group Method:   1.04E-031  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.204E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -20.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3916
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0928  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1201  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8740
   Biowin6 (MITI Non-Linear Model):   0.3963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2111
 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):  7.51E-013 Pa (5.63E-015 mm Hg)
  Log Koa (Koawin est  ): 21.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+006 
       Octanol/air (Koa) model:  3.59E+008 
   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 = 135.9346 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 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    :  57.53
      Log Koc:  1.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+019  hours   (7.906E+017 days)
    Half-Life from Model Lake :  2.07E+020  hours   (8.625E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.07e-007       1.89         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 591 hr




                    

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