ChemSpider 2D Image | (6R)-3,6-Anhydro-6-(ethoxycarbonyl)-6-(2-ethoxy-2-oxoethyl)-1,2-O-isopropylidene-alpha-D-glucofuranose | C16H24O9

(6R)-3,6-Anhydro-6-(ethoxycarbonyl)-6-(2-ethoxy-2-oxoethyl)-1,2-O-isopropylidene-α-D-glucofuranose

  • Molecular FormulaC16H24O9
  • Average mass360.356 Da
  • Monoisotopic mass360.142029 Da
  • ChemSpider ID9958028

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6R)-3,6-Anhydro-6-(ethoxycarbonyl)-6-(2-ethoxy-2-oxoethyl)-1,2-O-isopropylidene-α-D-glucofuranose [ACD/IUPAC Name]
(6R)-3,6-Anhydro-6-(éthoxycarbonyl)-6-(2-éthoxy-2-oxoéthyl)-1,2-O-isopropylidène-α-D-glucofuranose [French] [ACD/IUPAC Name]
(6R)-3,6-Anhydro-6-(ethoxycarbonyl)-6-(2-ethoxy-2-oxoethyl)-1,2-O-isopropyliden-α-D-glucofuranose [German] [ACD/IUPAC Name]
D-glycero-α-D-gluco-Octofuranuronic acid, 3,6-anhydro-7-deoxy-6-C-(ethoxycarbonyl)-1,2-O-(1-methylethylidene)-, ethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 448.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 156.6±22.2 °C
Index of Refraction: 1.488
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.28
ACD/KOC (pH 5.5): 533.21
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.28
ACD/KOC (pH 7.4): 533.20
Polar Surface Area: 110 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 283.4±3.0 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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-007 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):  3777
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99585 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -16.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6742
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8419
   Biowin6 (MITI Non-Linear Model):   0.2905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4280
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 17.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  4.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7138 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (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 :  9.667E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.272  years  
  Kb Half-Life at pH 7:      22.719  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+015  hours   (5.81E+013 days)
    Half-Life from Model Lake : 1.521E+016  hours   (6.339E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.64e-011       5.16         1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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