ChemSpider 2D Image | .alpha.-D-Galactopyranuronic acid | C6H10O7

α-D-Galactopyranuronic acid

  • Molecular FormulaC6H10O7
  • Average mass194.139 Da
  • Monoisotopic mass194.042648 Da
  • ChemSpider ID393411
  • defined stereocentres - 5 of 5 defined stereocentres


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α-D-Galactopyranuronic acid
?-D-GALACTURONIC ACID
6294-16-2 [RN]
Acide α-D-galactopyranuronique [French] [ACD/IUPAC Name]
CEP8I6411H
D-Galacturonic acid [ACD/Index Name] [ACD/IUPAC Name]
Galacturonic acid, D- (8CI)
α D-GALACTURONIC ACID
α-D-Galactopyranuronic acid [ACD/Index Name] [ACD/IUPAC Name]
α-D-Galactopyranuronsäure [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

bmse000228 [DBID]
CHEBI:33885 [DBID]
  • Miscellaneous
    • Chemical Class:

      Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of <stereo>D</stereo>-galactopyranosyluronic acid residues in <stereo>alpha</stereo>-(1<arrow>right< /arrow>4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polyg alacturonan. ChEBI CHEBI:15446, CHEBI:17309, CHEBI:33885
      Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may b e esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan. ChEBI CHEBI:15446, CHEBI:17309
      The <stereo>alpha</stereo>-anomer of <stereo>D</stereo>-galacturonic acid. ChEBI CHEBI:15446, CHEBI:17309, CHEBI:33885
      The alpha-anomer of D-galacturonic acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33885, CHEBI:33885

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

Density: 2.0±0.1 g/cm3
Boiling Point: 495.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 211.1±22.2 °C
Index of Refraction: 1.685
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.88
ACD/LogD (pH 5.5): -5.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 148.6±3.0 dyne/cm
Molar Volume: 97.7±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) =  -2.72
    Log Kow (Exper. database match) =  -2.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-010  (Modified Grain method)
    MP  (exp database):  165 deg C
    Subcooled liquid VP: 1.82E-008 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: -2.57 (expkow database)
       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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.57  (exp database)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0154
   Biowin2 (Non-Linear Model)     :   0.8740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7660  (days        )
   Biowin4 (Primary Survey Model) :   4.4613  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0240
   Biowin6 (MITI Non-Linear Model):   0.7888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4939
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 12.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7600 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (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: -2.57 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.769E+013  hours   (3.237E+012 days)
    Half-Life from Model Lake : 8.476E+014  hours   (3.532E+013 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       7.32e-008       2.74         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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