ChemSpider 2D Image | steviolmonoside | C26H40O8

steviolmonoside

  • Molecular FormulaC26H40O8
  • Average mass480.591 Da
  • Monoisotopic mass480.272308 Da
  • ChemSpider ID10216322

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(5β,8α,9β,10α,13α)-13-(β-D-Glucopyranosyloxy)kaur-16-en-18-oic acid [ACD/IUPAC Name]
(5β,8α,9β,10α,13α)-13-(β-D-Glucopyranosyloxy)kaur-16-en-18-säure [German] [ACD/IUPAC Name]
60129-60-4 [RN]
Acide (5β,8α,9β,10α,13α)-13-(β-D-glucopyranosyloxy)kaur-16-én-18-oïque [French] [ACD/IUPAC Name]
steviolmonoside
(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
13-O-β-D-glucopyranosyl steviol
Glucosilsteviol
steviol-13-O-D-glucopyranoside
  • Miscellaneous

    • Chemical Class:

      A beta-D-glucoside resulting from the formal condensation the tertiary allylic hydroxy group of steviol with beta-D-glucopyranose. ChEBI CHEBI:145029

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 220.6±25.0 °C
Index of Refraction: 1.604
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 6.85
ACD/KOC (pH 5.5): 75.49
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 137 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 357.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-018  (Modified Grain method)
    Subcooled liquid VP: 6.01E-016 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):  5.322
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20452 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -16.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2041
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7087
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3817
 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):  8.01E-014 Pa (6.01E-016 mm Hg)
  Log Koa (Koawin est  ): 19.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+007 
       Octanol/air (Koa) model:  1.2E+007 
   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 = 137.3183 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  59.07
      Log Koc:  1.771 

 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: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+015  hours   (8.462E+013 days)
    Half-Life from Model Lake : 2.216E+016  hours   (9.231E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0115          1.74         1000       
   Water     13.5            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.384           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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