ChemSpider 2D Image | (1S,3R,4R,6R)-4-Hydroxy-2,2,6-trimethyl-1-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl beta-D-glucopyranoside | C19H30O9

(1S,3R,4R,6R)-4-Hydroxy-2,2,6-trimethyl-1-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl β-D-glucopyranoside

  • Molecular FormulaC19H30O9
  • Average mass402.436 Da
  • Monoisotopic mass402.188995 Da
  • ChemSpider ID17245250
  • 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

(1S,3R,4R,6R)-4-Hydroxy-2,2,6-trimethyl-1-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,3R,4R,6R)-4-Hydroxy-2,2,6-trimethyl-1-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
3-Buten-2-one, 4-[(1S,3R,4R,6R)-3-(β-D-glucopyranosyloxy)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-, (3E)- [ACD/Index Name]
β-D-Glucopyranoside de (1S,3R,4R,6R)-4-hydroxy-2,2,6-triméthyl-1-[(1E)-3-oxo-1-butén-1-yl]-7-oxabicyclo[4.1.0]hept-3-yle [French] [ACD/IUPAC Name]
(1S,3R,4R,6R)-4-hydroxy-2,2,6-trimethyl-1-[(1E)-3-oxobut-1-en-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl β-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511780/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 603.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.0±6.0 kJ/mol
Flash Point: 210.9±25.0 °C
Index of Refraction: 1.592
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.24
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.87
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 149 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 285.7±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) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-016  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  1.55e+005
       log Kow used: -2.01 (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 Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.808E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -19.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2374
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8158
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9496
 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):  2.39E-011 Pa (1.79E-013 mm Hg)
  Log Koa (Koawin est  ): 17.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  3.53E+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 = 146.0455 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 152.8855 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.840 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.236250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.851 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.425 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 :  8.128E+008  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.905E+008  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.009  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.036  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: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.076E+017  hours   (2.948E+016 days)
    Half-Life from Model Lake : 7.719E+018  hours   (3.216E+017 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       1.86e-007       1.73         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement