Found 48 results

Search term: MF = 'C_{13}H_{23}NO_{9}'
ChemSpider 2D Image | Dimethyl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosidonate | C13H23NO9

Dimethyl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-threo-hex-2-ulopyranosidonate

  • Molecular FormulaC13H23NO9
  • Average mass337.323 Da
  • Monoisotopic mass337.137268 Da
  • ChemSpider ID9068342

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6R)-5-Acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-thréo-hex-2-ulopyranosidonate de diméthyle [French] [ACD/IUPAC Name]
6730-43-4 [RN]
D-glycero-β-D-galacto-2-Nonulopyranosidonic acid, methyl 5-(acetylamino)-3,5-dideoxy-, methyl ester [ACD/Index Name]
Dimethyl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-threo-hex-2-ulopyranosidonate [ACD/IUPAC Name]
Dimethyl-(6R)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-threo-hex-2-ulopyranosidonat [German] [ACD/IUPAC Name]
2-O-Methyl-b-D-N-acetylneuraminic acid methyl ester
2-O-Methyl-β-D-N-acetylneuraminic acid methyl ester
2-O-Methyl-β-D-N-acetylneuraminic Acid, Methyl Ester
2-O-METHYL-β-D-N-ACETYLNEURAMINIC ACID METHYL ESTER
Dimethyl-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]hex-2-ulopyranosidonate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 657.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.9±6.0 kJ/mol
    Flash Point: 351.6±31.5 °C
    Index of Refraction: 1.546
    Molar Refractivity: 75.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -1.84
    ACD/LogD (pH 5.5): -1.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.56
    ACD/LogD (pH 7.4): -1.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.56
    Polar Surface Area: 155 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 237.9±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) =  -3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-015  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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: -3.98 (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 :   1.54E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.463E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.98  (KowWin est)
  Log Kaw used:  -20.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7276
   Biowin2 (Non-Linear Model)     :   0.7065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9501  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9004
   Biowin6 (MITI Non-Linear Model):   0.6123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4237
 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):  1.22E-010 Pa (9.18E-013 mm Hg)
  Log Koa (Koawin est  ): 16.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+004 
       Octanol/air (Koa) model:  4.08E+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 =  76.0060 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 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 :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.983E+018  hours   (2.909E+017 days)
    Half-Life from Model Lake : 7.617E+019  hours   (3.174E+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       5.37e-009       3.38         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


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