ChemSpider 2D Image | Asperuloside | C18H22O11

Asperuloside

  • Molecular FormulaC18H22O11
  • Average mass414.361 Da
  • Monoisotopic mass414.116211 Da
  • ChemSpider ID76046
  • defined stereocentres - 9 of 9 defined stereocentres


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[(2aS,4aS,5S,7bS)-5-(β-D-Glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl acetate [ACD/IUPAC Name]
[(2aS,4aS,5S,7bS)-5-(β-D-Glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl-acetat [German] [ACD/IUPAC Name]
1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS,4aS,5S,7bS)- [ACD/Index Name]
Acétate de [(2aS,4aS,5S,7bS)-5-(β-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tétrahydro-1H-2,6-dioxacyclopenta[cd]indén-4-yl]méthyle [French] [ACD/IUPAC Name]
Asperuloside
(2aS-(2aα,4aα,5α,7bα))-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent(cd)inden-4-ylmethyl acetate
[(4S,7S,8S,11S)-2-oxo-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
1H-2,6-dioxacyclopent(cd)inden-1-one, 4-((acetyloxy)methyl)-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS-(2aα,5α,7bα))-
asperulosid
EINECS 238-137-5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

V3CFI02X39 [DBID]
C09769 [DBID]
NSC 31760 [DBID]
UNII:V3CFI02X39 [DBID]
UNII-V3CFI02X39 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 704.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.8±6.0 kJ/mol
Flash Point: 254.1±26.4 °C
Index of Refraction: 1.635
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -3.28
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 161 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 79.5±5.0 dyne/cm
Molar Volume: 255.4±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) =  -3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-016  (Modified Grain method)
    MP  (exp database):  131.5 deg C
    Subcooled liquid VP: 4.71E-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):  1e+006
       log Kow used: -3.09 (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:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.09  (KowWin est)
  Log Kaw used:  -19.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4915
   Biowin2 (Non-Linear Model)     :   0.3697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1778  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0394
   Biowin6 (MITI Non-Linear Model):   0.2537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1195
 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):  6.28E-013 Pa (4.71E-015 mm Hg)
  Log Koa (Koawin est  ): 16.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+006 
       Octanol/air (Koa) model:  2.61E+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 = 203.3898 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.687500 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.894 Min
   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: -3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.373E+017  hours   (2.656E+016 days)
    Half-Life from Model Lake : 6.953E+018  hours   (2.897E+017 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       4.36e-007       0.39         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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