ChemSpider 2D Image | Ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-2-C-(3-hydroxy-4-methoxyphenyl)-beta-D-glucopyranoside | C21H32O12

Ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-2-C-(3-hydroxy-4-methoxyphenyl)-β-D-glucopyranoside

  • Molecular FormulaC21H32O12
  • Average mass476.472 Da
  • Monoisotopic mass476.189362 Da
  • ChemSpider ID166880
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

3-O-(6-Désoxy-α-L-mannopyranosyl)-2-C-(3-hydroxy-4-méthoxyphényl)-β-D-glucopyranoside d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-2-C-(3-hydroxy-4-methoxyphenyl)-β-D-glucopyranoside [ACD/IUPAC Name]
Ethyl-3-O-(6-desoxy-α-L-mannopyranosyl)-2-C-(3-hydroxy-4-methoxyphenyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-2-C-(3-hydroxy-4-methoxyphenyl)- [ACD/Index Name]
94410-28-3 [RN]
Darendoside B
Deacyl martynoside
β-(3-Hydroxy-4-methoxyphenyl)ethyl O-α-L-rhamnopyranosyl-(1-3)-O-β-D-glucopyranoside

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

Density: 1.5±0.1 g/cm3
Boiling Point: 745.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.0±3.0 kJ/mol
Flash Point: 404.5±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.33
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.17
Polar Surface Area: 188 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 80.1±5.0 dyne/cm
Molar Volume: 314.5±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) =  -2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-020  (Modified Grain method)
    Subcooled liquid VP: 2.34E-017 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):  1.147e+005
       log Kow used: -2.41 (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 :   2.58E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.41  (KowWin est)
  Log Kaw used:  -24.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0113
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6700
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2774
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.12E-015 Pa (2.34E-017 mm Hg)
  Log Koa (Koawin est  ): 22.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+008 
       Octanol/air (Koa) model:  9.06E+009 
   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 = 240.2608 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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: -2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.954E+023  hours   (2.064E+022 days)
    Half-Life from Model Lake : 5.404E+024  hours   (2.252E+023 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       3e-009          1.07         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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