ChemSpider 2D Image | (6S)-5-Acetamido-3,5-dideoxy-6-[(2S)-2,3-dihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosonic acid | C11H19NO8

(6S)-5-Acetamido-3,5-dideoxy-6-[(2S)-2,3-dihydroxypropyl]-α-L-threo-hex-2-ulopyranosonic acid

  • Molecular FormulaC11H19NO8
  • Average mass293.271 Da
  • Monoisotopic mass293.111053 Da
  • ChemSpider ID169297
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(6S)-5-Acetamido-3,5-dideoxy-6-[(2S)-2,3-dihydroxypropyl]-α-L-threo-hex-2-ulopyranosonic acid [ACD/IUPAC Name]
(6S)-5-Acetamido-3,5-didesoxy-6-[(2S)-2,3-dihydroxypropyl]-α-L-threo-hex-2-ulopyranosonsäure [German] [ACD/IUPAC Name]
Acide (6S)-5-acétamido-3,5-didésoxy-6-[(2S)-2,3-dihydroxypropyl]-α-L-thréo-hex-2-ulopyranosonique [French] [ACD/IUPAC Name]
β-D-galacto-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5,7-trideoxy- [ACD/Index Name]
117193-31-4 [RN]
NA-7-Dnma
N-Acetyl-7-deoxyneuraminic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 737.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.8±6.0 kJ/mol
Flash Point: 399.6±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 64.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -3.74
ACD/LogD (pH 5.5): -6.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 190.0±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) =  -4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-015  (Modified Grain method)
    Subcooled liquid VP: 3.94E-013 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: -4.21 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.988E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.21  (KowWin est)
  Log Kaw used:  -17.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8357
   Biowin2 (Non-Linear Model)     :   0.5937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1206  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8056
   Biowin6 (MITI Non-Linear Model):   0.5027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0667
 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):  5.25E-011 Pa (3.94E-013 mm Hg)
  Log Koa (Koawin est  ): 13.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+004 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6192 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 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: -4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.857E+016  hours   (1.19E+015 days)
    Half-Life from Model Lake : 3.116E+017  hours   (1.298E+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       2.92e-006       3.85         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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