ChemSpider 2D Image | neuraminic acid | C9H17NO8

neuraminic acid

  • Molecular FormulaC9H17NO8
  • Average mass267.233 Da
  • Monoisotopic mass267.095428 Da
  • ChemSpider ID447972
  • defined stereocentres - 6 of 6 defined stereocentres


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(2S,4S,5R,6R)-5-Amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carbonsäure [German]
(2S,4S,5R,6R)-5-Amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid
(6R)-5-Amino-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-threo-hex-2-ulopyranosonic acid [ACD/IUPAC Name]
(6R)-5-Amino-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-threo-hex-2-ulopyranosonsäure [German] [ACD/IUPAC Name]
114-04-5 [RN]
5-Amino-3,5-dideoxy-D-glycero-b-D-galacto-non-2-ulopyranosonic Acid
5-Amino-3,5-dideoxy-D-glycero-β-D-galacto-non-2-ulopyranosonic acid
Acide (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tétrahydro-2H-pyran-2-carboxylique [French]
Acide (6R)-5-amino-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-thréo-hex-2-ulopyranosonique [French] [ACD/IUPAC Name]
D-glycero-β-D-galacto-2-Nonulopyranosonic acid, 5-amino-3,5-dideoxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS189072 [DBID]
AIDS-189072 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 684.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.73
ACD/LogD (pH 5.5): -5.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 112.9±3.0 dyne/cm
Molar Volume: 154.7±3.0 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) =  -8.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-015  (Modified Grain method)
    Subcooled liquid VP: 2.21E-012 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: -8.30 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.30  (KowWin est)
  Log Kaw used:  -16.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9505
   Biowin2 (Non-Linear Model)     :   0.5709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4167  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2456  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8503
   Biowin6 (MITI Non-Linear Model):   0.5119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8323
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 8.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  7.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2789 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 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: -8.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.417E+015  hours   (1.007E+014 days)
    Half-Life from Model Lake : 2.637E+016  hours   (1.099E+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       1.37e-005       2.41         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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