ChemSpider 2D Image | (1R,3S,6S)-6-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]hept-3-yl β-D-glucopyranoside | C19H32O8

(1R,3S,6S)-6-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]hept-3-yl β-D-glucopyranoside

  • Molecular FormulaC19H32O8
  • Average mass388.453 Da
  • Monoisotopic mass388.209717 Da
  • ChemSpider ID8198739

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3S,6S)-6-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]hept-3-yl β-D-glucopyranoside
(1R,3S,6S)-6-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]hept-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1R,3S,6S)-6-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]hept-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
189351-14-2 [RN]
β-D-Glucopyranoside de (1R,3S,6S)-6-[(1E,3S)-3-hydroxy-1-butén-1-yl]-1,5,5-triméthyl-7-oxabicyclo[4.1.0]hept-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1R,3S,6S)-6-[(1E,3S)-3-hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]hept-3-yl [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 550.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 286.9±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.25
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.69
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.69
Polar Surface Area: 132 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 288.8±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.36E-012 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):  5925
       log Kow used: -0.25 (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:
       Epoxides
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.574E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -15.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2376
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6963
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8831
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 15.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  415 
   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 = 149.6812 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 157.2812 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.858 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.816 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.893E+012  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.147E+012  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+014  hours   (5.907E+012 days)
    Half-Life from Model Lake : 1.547E+015  hours   (6.444E+013 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       0.000112        1.66         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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