ChemSpider 2D Image | (5xi)-6-O-{(5R)-5-[(1S)-1,2-Dihydroxyethyl]-alpha-D-lyxopyranosyl}-alpha-D-xylo-hexopyranose | C13H24O12

(5ξ)-6-O-{(5R)-5-[(1S)-1,2-Dihydroxyethyl]-α-D-lyxopyranosyl}-α-D-xylo-hexopyranose

  • Molecular FormulaC13H24O12
  • Average mass372.323 Da
  • Monoisotopic mass372.126770 Da
  • ChemSpider ID169744
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(5ξ)-6-O-{(5R)-5-[(1S)-1,2-Dihydroxyethyl]-α-D-lyxopyranosyl}-α-D-xylo-hexopyranose [ACD/IUPAC Name]
(5ξ)-6-O-{(5R)-5-[(1S)-1,2-Dihydroxyethyl]-α-D-lyxopyranosyl}-α-D-xylo-hexopyranose [German] [ACD/IUPAC Name]
(5ξ)-6-O-{(5R)-5-[(1S)-1,2-Dihydroxyéthyl]-α-D-lyxopyranosyl}-α-D-xylo-hexopyranose [French] [ACD/IUPAC Name]
α-D-xylo-Hexopyranose, 6-O-L-glycero-α-D-manno-heptopyranosyl-, (5ξ)- [ACD/Index Name]
136337-35-4 [RN]
158453-40-8 [RN]
6-Hpgp
6-O-heptopyranosylglucopyranose
6-O-L-glycero-α-D-Manno-heptopyranosyl-D-glucopyranose

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

Density: 1.8±0.1 g/cm3
Boiling Point: 731.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.9±6.0 kJ/mol
Flash Point: 396.3±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 117.0±5.0 dyne/cm
Molar Volume: 207.8±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) =  -6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-018  (Modified Grain method)
    Subcooled liquid VP: 6.91E-016 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: -6.03 (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 :   2.17E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.075E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.03  (KowWin est)
  Log Kaw used:  -21.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9568
   Biowin2 (Non-Linear Model)     :   0.0754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7901  (days        )
   Biowin4 (Primary Survey Model) :   4.4464  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2317
   Biowin6 (MITI Non-Linear Model):   0.4894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5398
 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):  9.21E-014 Pa (6.91E-016 mm Hg)
  Log Koa (Koawin est  ): 15.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E+007 
       Octanol/air (Koa) model:  258 
   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 = 179.6830 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 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: -6.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.206E+019  hours   (2.169E+018 days)
    Half-Life from Model Lake : 5.679E+020  hours   (2.366E+019 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       5.97e-006       1.43         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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