ChemSpider 2D Image | N-Acetyl-alpha-D-galactosamine | C8H15NO6

N-Acetyl-α-D-galactosamine

  • Molecular FormulaC8H15NO6
  • Average mass221.208 Da
  • Monoisotopic mass221.089935 Da
  • ChemSpider ID76020
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

N-Acetyl-α-D-galactosamine
?-N-acetyl-D-galactosamine
1811-31-0 [RN]
2-(Acetylamino)-2-deoxy-a-D-galactopyranose
2-(Acetylamino)-2-deoxy-α-D-galactopyranose
2-Acetamido-2-deoxy-a-D-galactopyranose
2-Acetamido-2-deoxy-α-D-galactopyranose [ACD/IUPAC Name]
2-Acetamido-2-deoxy-α-δ-galactopyranose
2-Acetamido-2-deoxy-δ-galactose
2-Acetamido-2-desoxy-α-D-galactopyranose [German] [ACD/IUPAC Name]
More...

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

00C01APN10 [DBID]
14215-68-0; 1811-31-0 [DBID]
CHEBI:28257 [DBID]
UNII:00C01APN10 [DBID]
ZINC02562219 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 595.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 313.9±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 48.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -2.48
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.10
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.10
Polar Surface Area: 119 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 146.9±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) =  -2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-012  (Modified Grain method)
    Subcooled liquid VP: 3.8E-010 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: -2.25 (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 :   8.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.25  (KowWin est)
  Log Kaw used:  -17.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1399
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2873  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9387
   Biowin6 (MITI Non-Linear Model):   0.6762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6857
 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):  5.07E-008 Pa (3.8E-010 mm Hg)
  Log Koa (Koawin est  ): 15.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.2 
       Octanol/air (Koa) model:  381 
   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 = 111.6107 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 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: -2.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.828E+015  hours   (4.095E+014 days)
    Half-Life from Model Lake : 1.072E+017  hours   (4.467E+015 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       9.41e-009       2.3          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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