ChemSpider 2D Image | Paeonolide | C20H28O12

Paeonolide

  • Molecular FormulaC20H28O12
  • Average mass460.429 Da
  • Monoisotopic mass460.158081 Da
  • ChemSpider ID391226

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-Acetyl-5-methoxyphenyl 6-O-α-L-arabinopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
2-Acetyl-5-methoxyphenyl-6-O-α-L-arabinopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-α-L-Arabinopyranosyl-β-D-glucopyranoside de 2-acétyl-5-méthoxyphényle [French] [ACD/IUPAC Name]
72520-92-4 [RN]
Ethanone, 1-[2-[(6-O-α-L-arabinopyranosyl-β-D-glucopyranosyl)oxy]-4-methoxyphenyl]- [ACD/Index Name]
Paeonolide
[72520-92-4] [RN]
1-(4-methoxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)ethan-1-one
1-(4-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)ethan-1-one
1-[4-methoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-phenyl]ethanone
More...

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

C10715 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 749.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.7±3.0 kJ/mol
    Flash Point: 261.2±26.4 °C
    Index of Refraction: 1.626
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 0.04
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.79
    ACD/LogD (pH 7.4): -0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.79
    Polar Surface Area: 185 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 81.1±5.0 dyne/cm
    Molar Volume: 297.5±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) =  -2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-020  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  1.17e+005
       log Kow used: -2.30 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-025  atm-m3/mole
   Group Method:   7.39E-040  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.956E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.30  (KowWin est)
  Log Kaw used:  -23.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7093
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9768  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0284
   Biowin6 (MITI Non-Linear Model):   0.1565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6407
 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):  8.53E-015 Pa (6.4E-017 mm Hg)
  Log Koa (Koawin est  ): 21.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+008 
       Octanol/air (Koa) model:  2.57E+008 
   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 = 312.7934 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.620 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+022  hours   (4.474E+020 days)
    Half-Life from Model Lake : 1.171E+023  hours   (4.881E+021 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       8.07e-008       0.821        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement