ChemSpider 2D Image | β-D-Glucosamine Pentaacetate | C16H23NO10

β-D-Glucosamine Pentaacetate

  • Molecular FormulaC16H23NO10
  • Average mass389.354 Da
  • Monoisotopic mass389.132202 Da
  • ChemSpider ID89857

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Acetamido-1,3,4,6-tetra-O-acetyl-2-deoxy-b-D-glucopyranose
2-Acetamido-1,3,4,6-tetra-O-acetyl-2-deoxy-β-D-glucopyranose [ACD/IUPAC Name]
2-Acetamido-1,3,4,6-tetra-O-acetyl-2-desoxy-β-D-glucopyranose [German] [ACD/IUPAC Name]
2-Acétamido-1,3,4,6-tétra-O-acétyl-2-désoxy-β-D-glucopyranose [French] [ACD/IUPAC Name]
2-Acetamido-2-deoxy-b-D-glucopyranose 1,3,4,6-tetraacetate
2-Amino-2-deoxy-β-D-glucopyranosyl pentaacetate
7772-79-4 [RN]
β-D-Glucopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate
β-D-Glucosamine Pentaacetate
MFCD00006595 [MDL number]
More...

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

ZINC05227094 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.4±30.1 °C
Index of Refraction: 1.492
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.57
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.57
Polar Surface Area: 144 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 299.5±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  8054
       log Kow used: -0.41 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -19.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1217
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8367  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3975  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1705
   Biowin6 (MITI Non-Linear Model):   0.8492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5237
 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):  1.27E-005 Pa (9.49E-008 mm Hg)
  Log Koa (Koawin est  ): 18.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  1.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2274 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.4
      Log Koc:  2.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.596E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.305  days   
  Kb Half-Life at pH 7:     223.054  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.266E+017  hours   (3.027E+016 days)
    Half-Life from Model Lake : 7.926E+018  hours   (3.303E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.74e-013       3.66         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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