ChemSpider 2D Image | [(2S,5S)-2,10,10-Trimethyl-8-oxo-1-oxaspiro[4.5]deca-3,6-dien-6-yl]methyl beta-D-glucopyranoside | C19H28O8

[(2S,5S)-2,10,10-Trimethyl-8-oxo-1-oxaspiro[4.5]deca-3,6-dien-6-yl]methyl β-D-glucopyranoside

  • Molecular FormulaC19H28O8
  • Average mass384.421 Da
  • Monoisotopic mass384.178406 Da
  • ChemSpider ID9734813

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(2S,5S)-2,10,10-Trimethyl-8-oxo-1-oxaspiro[4.5]deca-3,6-dien-6-yl]methyl β-D-glucopyranoside [ACD/IUPAC Name]
[(2S,5S)-2,10,10-Trimethyl-8-oxo-1-oxaspiro[4.5]deca-3,6-dien-6-yl]methyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1-Oxaspiro[4.5]deca-3,6-dien-8-one, 6-[(β-D-glucopyranosyloxy)methyl]-2,10,10-trimethyl-, (2S,5S)- [ACD/Index Name]
β-D-Glucopyranoside de [(2S,5S)-2,10,10-triméthyl-8-oxo-1-oxaspiro[4.5]déca-3,6-dién-6-yl]méthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.7±6.0 kJ/mol
Flash Point: 209.6±23.6 °C
Index of Refraction: 1.591
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.88
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.88
Polar Surface Area: 126 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 280.6±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-015  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  1.068e+004
       log Kow used: -0.52 (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 Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -17.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2037
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6834
   Biowin6 (MITI Non-Linear Model):   0.0582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7556
 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):  7.67E-011 Pa (5.75E-013 mm Hg)
  Log Koa (Koawin est  ): 16.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+004 
       Octanol/air (Koa) model:  1.22E+004 
   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 = 211.2804 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.704E+015  hours   (3.21E+014 days)
    Half-Life from Model Lake : 8.405E+016  hours   (3.502E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.98e-006       1.1          1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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