ChemSpider 2D Image | N-acetyl-9-O-acetylneuraminic acid | C13H21NO10

N-acetyl-9-O-acetylneuraminic acid

  • Molecular FormulaC13H21NO10
  • Average mass351.306 Da
  • Monoisotopic mass351.116547 Da
  • ChemSpider ID110484

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6R)-5-Acetamido-6-[(1R,2R)-3-acetoxy-1,2-dihydroxypropyl]-3,5-dideoxy-α-L-threo-hex-2-ulopyranosonic acid [ACD/IUPAC Name]
(6R)-5-Acetamido-6-[(1R,2R)-3-acetoxy-1,2-dihydroxypropyl]-3,5-didesoxy-α-L-threo-hex-2-ulopyranosonsäure [German] [ACD/IUPAC Name]
55717-54-9 [RN]
5-N-Acetyl-9-O-acetyl neuraminic acid
Acide (6R)-5-acétamido-6-[(1R,2R)-3-acétoxy-1,2-dihydroxypropyl]-3,5-didésoxy-α-L-thréo-hex-2-ulopyranosonique [French] [ACD/IUPAC Name]
D-glycero-β-D-galacto-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, 9-acetate [ACD/Index Name]
N-acetyl-9-O-acetylneuraminic acid
9-O-Acetyl-N-acetylneuraminate
N,9-O-Diacetylneuraminate
N,9-O-Diacetylneuraminic acid
More...

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

CHEBI:21500 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 757.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.8 mmHg at 25°C
    Enthalpy of Vaporization: 125.9±6.0 kJ/mol
    Flash Point: 412.1±32.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 75.2±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -2.08
    ACD/LogD (pH 5.5): -5.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 183 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 80.3±5.0 dyne/cm
    Molar Volume: 226.1±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) =  -4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-017  (Modified Grain method)
    Subcooled liquid VP: 1.97E-014 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: -4.75 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.875E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.75  (KowWin est)
  Log Kaw used:  -20.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9822
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1325  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3860  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8770
   Biowin6 (MITI Non-Linear Model):   0.5675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0329
 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):  2.63E-012 Pa (1.97E-014 mm Hg)
  Log Koa (Koawin est  ): 15.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+006 
       Octanol/air (Koa) model:  1.28E+003 
   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 =  73.3382 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 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]:
  Total Kb for pH > 8 at 25 deg C :  1.208E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.387  days   
  Kb Half-Life at pH 7:       1.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+019  hours   (5.476E+017 days)
    Half-Life from Model Lake : 1.434E+020  hours   (5.974E+018 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       1.53e-007       3.5          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


    Advertisement