ChemSpider 2D Image | Methyl 6-deoxy-6-{(Z)-[(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydro[1,3]oxazolo[3,4-a]pyridin-3-ylidene]amino}-beta-D-glucopyranoside | C14H24N2O10

Methyl 6-deoxy-6-{(Z)-[(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydro[1,3]oxazolo[3,4-a]pyridin-3-ylidene]amino}-β-D-glucopyranoside

  • Molecular FormulaC14H24N2O10
  • Average mass380.348 Da
  • Monoisotopic mass380.143097 Da
  • ChemSpider ID9592522

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

6-Désoxy-6-{(Z)-[(5R,6R,7S,8R,8aR)-5,6,7,8-tétrahydroxyhexahydro[1,3]oxazolo[3,4-a]pyridin-3-ylidène]amino}-β-D-glucopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 6-deoxy-6-{(Z)-[(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydro[1,3]oxazolo[3,4-a]pyridin-3-ylidene]amino}-β-D-glucopyranoside [ACD/IUPAC Name]
Methyl-6-desoxy-6-{(Z)-[(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydro[1,3]oxazolo[3,4-a]pyridin-3-yliden]amino}-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, methyl 6-deoxy-6-[[(3Z,5R,6R,7S,8R,8aR)-hexahydro-5,6,7,8-tetrahydroxy-3H-oxazolo[3,4-a]pyridin-3-ylidene]amino]- [ACD/Index Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 603.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 318.5±34.3 °C
Index of Refraction: 1.750
Molar Refractivity: 76.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 87.9±7.0 dyne/cm
Molar Volume: 187.5±7.0 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) =  -5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-017  (Modified Grain method)
    Subcooled liquid VP: 7.83E-015 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: -5.48 (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 :   2.64E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.48  (KowWin est)
  Log Kaw used:  -21.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9829
   Biowin2 (Non-Linear Model)     :   0.1936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4611  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9055
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4718
 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):  1.04E-012 Pa (7.83E-015 mm Hg)
  Log Koa (Koawin est  ): 16.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+006 
       Octanol/air (Koa) model:  7.53E+003 
   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 = 229.0963 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 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: -5.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.325E+020  hours   (1.802E+019 days)
    Half-Life from Model Lake : 4.718E+021  hours   (1.966E+020 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       1.88e-008       1.12         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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