ChemSpider 2D Image | (5R)-5-[(1R)-1,2-Dihydroxyethyl]-alpha-D-lyxopyranose | C7H14O7

(5R)-5-[(1R)-1,2-Dihydroxyethyl]-α-D-lyxopyranose

  • Molecular FormulaC7H14O7
  • Average mass210.182 Da
  • Monoisotopic mass210.073959 Da
  • ChemSpider ID19980992

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5R)-5-[(1R)-1,2-Dihydroxyethyl]-α-D-lyxopyranose [German] [ACD/IUPAC Name]
(5R)-5-[(1R)-1,2-Dihydroxyethyl]-α-D-lyxopyranose [ACD/IUPAC Name]
(5R)-5-[(1R)-1,2-Dihydroxyéthyl]-α-D-lyxopyranose [French] [ACD/IUPAC Name]
D-glycero-α-D-manno-Heptopyranose [ACD/Index Name]
130272-67-2 [RN]
glycero-α-manno-heptopyranose

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

289 [DBID]
9335981 [DBID]
  • Miscellaneous

    • Chemical Class:

      The <stereo>D</stereo>-<stereo>glycero</stereo>-diastereomer of <stereo>alpha</stereo>-<stereo>D</stereo>-<stereo>manno</stereo>-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region. ChEBI CHEBI:49376
      The D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in; Gram-negative bacteria, found in the conserved core oligosaccharide region. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49376

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

Density: 1.8±0.1 g/cm3
Boiling Point: 504.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 258.8±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -2.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 128.8±3.0 dyne/cm
Molar Volume: 116.1±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) =  -3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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: -3.53 (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 :   4.72E-016  atm-m3/mole
   Group Method:   4.35E-031  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.001E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.53  (KowWin est)
  Log Kaw used:  -13.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2525
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6858  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3115  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1161
   Biowin6 (MITI Non-Linear Model):   0.8868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4328
 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):  7.03E-007 Pa (5.27E-009 mm Hg)
  Log Koa (Koawin est  ): 10.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27 
       Octanol/air (Koa) model:  0.00376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8003 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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: -3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+012  hours   (7.493E+010 days)
    Half-Life from Model Lake : 1.962E+013  hours   (8.174E+011 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       3.2e-006        2.24         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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