ChemSpider 2D Image | Calceolarioside B | C23H26O11

Calceolarioside B

  • Molecular FormulaC23H26O11
  • Average mass478.446 Da
  • Monoisotopic mass478.147522 Da
  • ChemSpider ID4437970

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
105471-98-5 [RN]
2-(3,4-Dihydroxyphenyl)ethyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)ethyl-6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]-β-D-glucopyranoside de 2-(3,4-dihydroxyphényl)éthyle [French] [ACD/IUPAC Name]
Calceolarioside B
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
((2R,3S,4S,5R,6R)-6-(3,4-dihydroxyphenethoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)acrylate
[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS224552 [DBID]
AIDS-224552 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 799.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 122.0±3.0 kJ/mol
    Flash Point: 275.2±26.4 °C
    Index of Refraction: 1.697
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.89
    ACD/KOC (pH 5.5): 92.09
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.79
    ACD/KOC (pH 7.4): 89.69
    Polar Surface Area: 186 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 96.0±5.0 dyne/cm
    Molar Volume: 301.7±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-021  (Modified Grain method)
    Subcooled liquid VP: 2.1E-018 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):  196.3
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1484e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-034  atm-m3/mole
   Group Method:   3.22E-042  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.490E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -31.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9933
   Biowin2 (Non-Linear Model)     :   0.7311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5428
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6224
 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):  2.8E-016 Pa (2.1E-018 mm Hg)
  Log Koa (Koawin est  ): 33.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+010 
       Octanol/air (Koa) model:  6.31E+020 
   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 = 168.8715 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.5315 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  216.2
      Log Koc:  2.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.468E-002  L/mol-sec
  Kb Half-Life at pH 8:     325.074  days   
  Kb Half-Life at pH 7:       8.900  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.454 (BCF = 2.844)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.255E+030  hours   (1.773E+029 days)
    Half-Life from Model Lake : 4.642E+031  hours   (1.934E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       6.38e-015       1.44         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 652 hr

    Click to predict properties on the Chemicalize site


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