ChemSpider 2D Image | (4S,5S,6R,7S,8R)-5-Acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid | C12H21NO9

(4S,5S,6R,7S,8R)-5-Acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid

  • Molecular FormulaC12H21NO9
  • Average mass323.296 Da
  • Monoisotopic mass323.121643 Da
  • ChemSpider ID163622

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,5S,6R,7S,8R)-5-Acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid [ACD/IUPAC Name]
(4S,5S,6R,7S,8R)-5-Acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononansäure [German] [ACD/IUPAC Name]
Acide (4S,5S,6R,7S,8R)-5-acétamido-6,7,8,9-tétrahydroxy-4-méthoxy-2-oxononanoïque [French] [ACD/IUPAC Name]
D-glycero-D-galacto-2-Nonulosonic acid, 5-(acetylamino)-3,5-dideoxy-4-O-methyl- [ACD/Index Name]
4-O-Methyl-N-acetylneuraminic acid
67974-39-4 [RN]
D-glycero-D-galacto-2-Octulosonic acid, 5-(acetylamino)-3,5-dideoxy-4-O-methyl-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 688.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.4±6.0 kJ/mol
Flash Point: 369.9±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -2.85
ACD/LogD (pH 5.5): -5.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 222.6±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) =  -5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-016  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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: -5.22 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.22  (KowWin est)
  Log Kaw used:  -23.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1640
   Biowin2 (Non-Linear Model)     :   0.9424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4263  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4804  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5504
   Biowin6 (MITI Non-Linear Model):   0.3825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2076
 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):  1.11E-011 Pa (8.35E-014 mm Hg)
  Log Koa (Koawin est  ): 18.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+005 
       Octanol/air (Koa) model:  4.35E+005 
   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 = 112.0132 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 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: -5.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+022  hours   (5.266E+020 days)
    Half-Life from Model Lake : 1.379E+023  hours   (5.744E+021 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       5.14e-011       2.29         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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