ChemSpider 2D Image | 1,4:2,6-Dianhydro-3-O-alpha-D-arabinofuranosyl-L-glucitol | C11H18O8

1,4:2,6-Dianhydro-3-O-α-D-arabinofuranosyl-L-glucitol

  • Molecular FormulaC11H18O8
  • Average mass278.256 Da
  • Monoisotopic mass278.100159 Da
  • ChemSpider ID9055676

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1,4:2,6-Dianhydro-3-O-α-D-arabinofuranosyl-L-glucitol [ACD/IUPAC Name]
1,4:2,6-Dianhydro-3-O-α-D-arabinofuranosyl-L-glucitol [German] [ACD/IUPAC Name]
1,4:2,6-Dianhydro-3-O-α-D-arabinofuranosyl-L-glucitol [French] [ACD/IUPAC Name]
L-Glucitol, 1,4:2,6-dianhydro-3-O-α-D-arabinofuranosyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 572.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 299.9±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 59.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.04
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.04
Polar Surface Area: 118 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 76.9±5.0 dyne/cm
Molar Volume: 173.9±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) =  -3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-011  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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: -3.58 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-019  atm-m3/mole
   Group Method:   5.87E-031  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.58  (KowWin est)
  Log Kaw used:  -16.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1394
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9251  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7232
   Biowin6 (MITI Non-Linear Model):   0.1138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 12.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  2.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9180 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -3.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+015  hours   (5.559E+013 days)
    Half-Life from Model Lake : 1.456E+016  hours   (6.065E+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       1.25e-008       2.82         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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