ChemSpider 2D Image | Methyl (3aS,5R,6S,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-2-methoxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylate | C11H18O8

Methyl (3aS,5R,6S,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-2-methoxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylate

  • Molecular FormulaC11H18O8
  • Average mass278.256 Da
  • Monoisotopic mass278.100159 Da
  • ChemSpider ID8954254

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3aS,5R,6S,7S,7aS)-6,7-Dihydroxy-5-(hydroxyméthyl)-2-méthoxyhexahydro-2H-furo[3,2-b]pyrane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
D-glycero-D-galacto-2-Nonulofuranosidonic acid, methyl 4,8-anhydro-3-deoxy-, methyl ester [ACD/Index Name]
Methyl (3aS,5R,6S,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-2-methoxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylate [ACD/IUPAC Name]
Methyl-(3aS,5R,6S,7S,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-2-methoxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylat [German] [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: 471.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 181.5±22.2 °C
Index of Refraction: 1.546
Molar Refractivity: 60.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.03
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.03
Polar Surface Area: 115 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 190.9±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) =  -1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  2.464e+005
       log Kow used: -1.38 (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 :   4.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (KowWin est)
  Log Kaw used:  -14.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0394
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9662  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9157
   Biowin6 (MITI Non-Linear Model):   0.5216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2443
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 13.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  5.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4269 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (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 Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+013  hours   (8.271E+011 days)
    Half-Life from Model Lake : 2.166E+014  hours   (9.023E+012 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       6.43e-008       3.7          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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