ChemSpider 2D Image | asperulosidic acid | C18H24O12

asperulosidic acid

  • Molecular FormulaC18H24O12
  • Average mass432.376 Da
  • Monoisotopic mass432.126770 Da
  • ChemSpider ID10142642

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,5S,7aS)-7-(Acetoxymethyl)-1-(β-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,5S,7aS)-7-(Acetoxymethyl)-1-(β-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
(1S,4aS,5S,7aS)-7-[(acetyloxy)methyl]-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid
25368-11-0 [RN]
Acide (1S,4aS,5S,7aS)-7-(acétoxyméthyl)-1-(β-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
asperulosidic acid
Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-, (1S,4aS,5S,7aS)- [ACD/Index Name]
(1S,4aS,5S,7aS)-7-[(acetyloxy)methyl]-1-(β-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
59-47-2 [RN]
asperulosidicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 715.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.2 mmHg at 25°C
    Enthalpy of Vaporization: 119.5±6.0 kJ/mol
    Flash Point: 254.7±26.4 °C
    Index of Refraction: 1.642
    Molar Refractivity: 94.8±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -2.24
    ACD/LogD (pH 5.5): -3.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 192 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 88.5±5.0 dyne/cm
    Molar Volume: 262.7±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) =  -3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-019  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  1e+006
       log Kow used: -3.18 (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-acid
       Vinyl/Allyl Ethers-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.18  (KowWin est)
  Log Kaw used:  -22.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5223  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4565  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9844
   Biowin6 (MITI Non-Linear Model):   0.1294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2672
 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):  3.31E-014 Pa (2.48E-016 mm Hg)
  Log Koa (Koawin est  ): 19.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+007 
       Octanol/air (Koa) model:  6.15E+006 
   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 = 208.5073 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+021  hours   (7.865E+019 days)
    Half-Life from Model Lake : 2.059E+022  hours   (8.58E+020 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       1.64e-007       0.387        1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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