ChemSpider 2D Image | 2-[(1S,4R,5R)-4,5-Bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hex-1-yl]ethyl beta-D-glucopyranoside | C15H26O9

2-[(1S,4R,5R)-4,5-Bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hex-1-yl]ethyl β-D-glucopyranoside

  • Molecular FormulaC15H26O9
  • Average mass350.362 Da
  • Monoisotopic mass350.157684 Da
  • ChemSpider ID8840887
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

2-[(1S,4R,5R)-4,5-Bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hex-1-yl]ethyl β-D-glucopyranoside [ACD/IUPAC Name]
2-[(1S,4R,5R)-4,5-Bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hex-1-yl]ethyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 2-[(1S,4R,5R)-4,5-bis(hydroxyméthyl)-6-oxabicyclo[3.1.0]hex-1-yl]éthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hex-1-yl]ethyl [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 597.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 315.0±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -3.79
ACD/LogD (pH 5.5): -3.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 227.1±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) =  -2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-015  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  7.355e+005
       log Kow used: -2.43 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-019  atm-m3/mole
   Group Method:   8.68E-038  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.43  (KowWin est)
  Log Kaw used:  -17.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1232
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9345  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1375
   Biowin6 (MITI Non-Linear Model):   0.6805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3191
 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):  6.85E-011 Pa (5.14E-013 mm Hg)
  Log Koa (Koawin est  ): 14.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E+004 
       Octanol/air (Koa) model:  205 
   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 = 106.2796 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 :  7.766E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.828  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+016  hours   (4.189E+014 days)
    Half-Life from Model Lake : 1.097E+017  hours   (4.57E+015 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       6.91e-006       2.41         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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