ChemSpider 2D Image | 2-Acetamido-2-deoxyhexopyranosylamine | C8H16N2O5

2-Acetamido-2-deoxyhexopyranosylamine

  • Molecular FormulaC8H16N2O5
  • Average mass220.223 Da
  • Monoisotopic mass220.105927 Da
  • ChemSpider ID873

More details:

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

2-Acetamido-2-deoxyhexopyranosylamine [ACD/IUPAC Name]
2-Acetamido-2-desoxyhexopyranosylamin [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxyhexopyranosylamine [French] [ACD/IUPAC Name]
Hexopyranosylamine, 2-(acetylamino)-2-deoxy- [ACD/Index Name]
N-[2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide
N-[2-Amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamid
N-[2-Amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide
N-[2-Amino-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-3-yl]acétamide
18615-50-4 [RN]
2-ACETAMIDO-2-DEOXY-B-D-GLUCOPYRANOSYL AMINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 556.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 290.2±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 50.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -3.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 153.1±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) =  -3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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: -3.82 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.999E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.82  (KowWin est)
  Log Kaw used:  -18.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1355
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1540  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8138
   Biowin6 (MITI Non-Linear Model):   0.3720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7302
 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):  9.87E-008 Pa (7.4E-010 mm Hg)
  Log Koa (Koawin est  ): 14.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.4 
       Octanol/air (Koa) model:  183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.8944 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -3.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+017  hours   (7.284E+015 days)
    Half-Life from Model Lake : 1.907E+018  hours   (7.946E+016 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       1.79e-010       1.18         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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