ChemSpider 2D Image | Abietin | C16H22O8

Abietin

  • Molecular FormulaC16H22O8
  • Average mass342.341 Da
  • Monoisotopic mass342.131470 Da
  • ChemSpider ID4444067
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

4-(3-Hydroxy-1-propenyl)-2-methoxyphenyl b-D-Glucopyranoside
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2-methoxyphenyl β-D-glucopyranoside
4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2-methoxyphenyl-β-D-glucopyranoside
4-Hydroxy-3-methoxy-1-(g-hydroxypropenyl)benzene-4-D-Glucoside
531-29-3 [RN]
Abietin
coniferin
Laricin
More...

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

M6616XLU2J [DBID]
bmse000608 [DBID]
C00761 [DBID]
CHEBI:16220 [DBID]
UNII:M6616XLU2J [DBID]
UNII-M6616XLU2J [DBID]
  • Miscellaneous
    • Chemical Class:

      A monosaccharide derivative that is coniferol attached to a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl residue at position 1 via a glycosidic linkage. ChEBI CHEBI:16220

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

Density: 1.4±0.1 g/cm3
Boiling Point: 625.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 332.0±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.74
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.74
Polar Surface Area: 129 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 239.0±3.0 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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-015  (Modified Grain method)
    Subcooled liquid VP: 7.43E-013 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):  5.797e+004
       log Kow used: -1.08 (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:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-018  atm-m3/mole
   Group Method:   2.56E-028  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.365E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -16.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2947
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1176  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1456  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0898
   Biowin6 (MITI Non-Linear Model):   0.7006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3350
 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):  9.91E-011 Pa (7.43E-013 mm Hg)
  Log Koa (Koawin est  ): 15.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E+004 
       Octanol/air (Koa) model:  249 
   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 = 140.1624 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 147.7624 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.869 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  14.28
      Log Koc:  1.155 

 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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.417E+014  hours   (2.257E+013 days)
    Half-Life from Model Lake : 5.909E+015  hours   (2.462E+014 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       8.67e-005       1.26         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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