ChemSpider 2D Image | N-Acetylgalactosamine 6-sulfate | C8H15NO9S

N-Acetylgalactosamine 6-sulfate

  • Molecular FormulaC8H15NO9S
  • Average mass301.271 Da
  • Monoisotopic mass301.046753 Da
  • ChemSpider ID389247
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-Acetamido-2-deoxy-6-O-sulfo-β-D-galactopyranose [ACD/IUPAC Name]
2-Acetamido-2-desoxy-6-O-sulfo-β-D-galactopyranose [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-6-O-sulfo-β-D-galactopyranose [French] [ACD/IUPAC Name]
2-Deoxy-2-[(E)-(1-hydroxyethylidene)amino]-6-O-sulfo-β-D-galactopyranose [ACD/IUPAC Name]
2-Desoxy-2-[(E)-(1-hydroxyethyliden)amino]-6-O-sulfo-β-D-galactopyranose [German] [ACD/IUPAC Name]
2-Désoxy-2-[(E)-(1-hydroxyéthylidène)amino]-6-O-sulfo-β-D-galactopyranose [French] [ACD/IUPAC Name]
N-Acetyl-D-galactosamine 6-sulfate
N-Acetylgalactosamine 6-sulfate
β-D-Galactopyranose, 2-(acetylamino)-2-deoxy-, 6-(hydrogen sulfate) [ACD/Index Name]
β-D-Galactopyranose, 2-deoxy-2-[[(1E)-1-hydroxyethylidene]amino]-, 6-(hydrogen sulfate) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04255 [DBID]
LI7 [DBID]
  • Miscellaneous
    • Chemical Class:

      A galactosamine sulfate that is <element>N</element>-acetyl-<stereo>beta</stereo>-<stereo>D</stereo>-galactosamine in which the hydroxy group at position 6 has been converted to its sulfate derivative . ChEBI CHEBI:44395
      A galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted to its sulfate derivative; . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44395

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 56.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -5.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 80.3±7.0 dyne/cm
Molar Volume: 156.5±7.0 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) =  -4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-016  (Modified Grain method)
    Subcooled liquid VP: 1.52E-013 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: -4.82 (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 :   2.68E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.82  (KowWin est)
  Log Kaw used:  -22.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9431
   Biowin2 (Non-Linear Model)     :   0.7935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9504  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9971  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5394
   Biowin6 (MITI Non-Linear Model):   0.0705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5529
 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):  2.03E-011 Pa (1.52E-013 mm Hg)
  Log Koa (Koawin est  ): 18.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+005 
       Octanol/air (Koa) model:  3.39E+005 
   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 = 108.3940 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 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: -4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.792E+021  hours   (1.58E+020 days)
    Half-Life from Model Lake : 4.137E+022  hours   (1.724E+021 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       5.95e-011       2.37         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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