ChemSpider 2D Image | (2E)-5-[(1S,4aR,5S,6S,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-penten-1-yl beta-D-glucopyranoside | C26H44O8

(2E)-5-[(1S,4aR,5S,6S,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-penten-1-yl β-D-glucopyranoside

  • Molecular FormulaC26H44O8
  • Average mass484.623 Da
  • Monoisotopic mass484.303619 Da
  • ChemSpider ID8543517

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2E)-5-[(1S,4aR,5S,6S,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]-3-methyl-2-penten-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2E)-5-[(1S,4aR,5S,6S,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-penten-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
β-D-Glucopyranoside de (2E)-5-[(1S,4aR,5S,6S,8aR)-6-hydroxy-5-(hydroxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]-3-méthyl-2-pentén-1-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (2E)-5-[(1S,4aR,5S,6S,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-3-methyl-2-penten-1-yl [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±6.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.85
ACD/KOC (pH 5.5): 137.93
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.85
ACD/KOC (pH 7.4): 137.93
Polar Surface Area: 140 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 388.2±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-019  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  9.624
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6175e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4066
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8207
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0441
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.99E-014 Pa (1.49E-016 mm Hg)
  Log Koa (Koawin est  ): 15.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+008 
       Octanol/air (Koa) model:  1.52E+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 = 235.5722 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 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    :  3613
      Log Koc:  3.558 

 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 = 1.076 (BCF = 11.92)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.599E+012  hours   (6.663E+010 days)
    Half-Life from Model Lake : 1.745E+013  hours   (7.269E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.0203          0.396        1000       
   Water     25.1            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 918 hr

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