ChemSpider 2D Image | beta-D-Glucopyranose, 1-(1,4a,5,6,7,7a-hexahydro-1-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylate) | C16H24O9

β-D-Glucopyranose, 1-(1,4a,5,6,7,7a-hexahydro-1-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylate)

  • Molecular FormulaC16H24O9
  • Average mass360.356 Da
  • Monoisotopic mass360.142029 Da
  • ChemSpider ID137910

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

1-O-[(1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl)carbonyl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl)carbonyl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(1-Hydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl)carbonyl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-(1,4a,5,6,7,7a-hexahydro-1-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylate)
β-D-Glucopyranose, 1-O-[(1,4a,5,6,7,7a-hexahydro-1-hydroxy-7-methylcyclopenta[c]pyran-4-yl)carbonyl]- [ACD/Index Name]
[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL] 2-HYDROXY-9-METHYL-3-OXABICYCLO[4.3.0]NON-4-ENE-5-CARBOXYLATE
75869-78-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 596.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.9±6.0 kJ/mol
Flash Point: 217.4±23.6 °C
Index of Refraction: 1.613
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.49
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.49
Polar Surface Area: 146 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 75.7±5.0 dyne/cm
Molar Volume: 237.1±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) =  -2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-012 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):  7.516e+005
       log Kow used: -2.51 (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:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.956E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.51  (KowWin est)
  Log Kaw used:  -16.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8491
   Biowin2 (Non-Linear Model)     :   0.6685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3255  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9999
   Biowin6 (MITI Non-Linear Model):   0.3016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1452
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 13.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.2598 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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 Kb for pH > 8 at 25 deg C :  1.745E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.258  years  
  Kb Half-Life at pH 7:      12.583  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.827E+014  hours   (3.261E+013 days)
    Half-Life from Model Lake : 8.539E+015  hours   (3.558E+014 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       6.65e-005       1.12         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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