ChemSpider 2D Image | (3S,4S,4aS,8aR)-4-[(1S)-1-Hydroxyethyl]-8-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-3-yl beta-D-glucopyranoside | C16H26O10

(3S,4S,4aS,8aR)-4-[(1S)-1-Hydroxyethyl]-8-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-3-yl β-D-glucopyranoside

  • Molecular FormulaC16H26O10
  • Average mass378.372 Da
  • Monoisotopic mass378.152588 Da
  • ChemSpider ID8747059

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3S,4S,4aS,8aR)-4-[(1S)-1-Hydroxyethyl]-8-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3S,4S,4aS,8aR)-4-[(1S)-1-Hydroxyethyl]-8-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1H,3H-Pyrano[3,4-c]pyran-1-one, 6-(β-D-glucopyranosyloxy)hexahydro-5-[(1S)-1-hydroxyethyl]-, (4aS,5S,6S,8aR)- [ACD/Index Name]
β-D-Glucopyranoside de (3S,4S,4aS,8aR)-4-[(1S)-1-hydroxyéthyl]-8-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 671.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 112.8±6.0 kJ/mol
Flash Point: 244.0±25.0 °C
Index of Refraction: 1.590
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -3.90
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 250.5±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) =  -3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-017  (Modified Grain method)
    Subcooled liquid VP: 2.42E-014 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):  1e+006
       log Kow used: -3.74 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-020  atm-m3/mole
   Group Method:   2.74E-034  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.74  (KowWin est)
  Log Kaw used:  -18.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4932
   Biowin2 (Non-Linear Model)     :   0.0482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2771  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9106
   Biowin6 (MITI Non-Linear Model):   0.2045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6756
 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):  3.23E-012 Pa (2.42E-014 mm Hg)
  Log Koa (Koawin est  ): 14.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+005 
       Octanol/air (Koa) model:  64.7 
   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 =  99.4964 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 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]:
    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: -3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.739E+016  hours   (2.808E+015 days)
    Half-Life from Model Lake : 7.352E+017  hours   (3.063E+016 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       3.75e-005       2.58         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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