ChemSpider 2D Image | Methyl (6R)-5-acetamido-4-O-acetyl-3,5-dideoxy-6-[(1S,2R)-1,2,3-triacetoxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid | C20H29NO13

Methyl (6R)-5-acetamido-4-O-acetyl-3,5-dideoxy-6-[(1S,2R)-1,2,3-triacetoxypropyl]-β-L-threo-hex-2-ulopyranosidonic acid

  • Molecular FormulaC20H29NO13
  • Average mass491.443 Da
  • Monoisotopic mass491.163879 Da
  • ChemSpider ID165986

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Acide (6R)-5-acétamido-4-O-acétyl-3,5-didésoxy-6-[(1S,2R)-1,2,3-triacétoxypropyl]-β-L-thréo-hex-2-ulopyranosidonique de méthyle [French] [ACD/IUPAC Name]
D-glycero-α-D-galacto-2-Nonulopyranosidonic acid, methyl 5-(acetylamino)-3,5-dideoxy-, 4,7,8,9-tetraacetate [ACD/Index Name]
Methyl (6R)-5-acetamido-4-O-acetyl-3,5-dideoxy-6-[(1S,2R)-1,2,3-triacetoxypropyl]-β-L-threo-hex-2-ulopyranosidonic acid [ACD/IUPAC Name]
Methyl-(6R)-5-acetamido-4-O-acetyl-3,5-didesoxy-6-[(1S,2R)-1,2,3-triacetoxypropyl]-β-L-threo-hex-2-ulopyranosidonsäure [German] [ACD/IUPAC Name]
(2R,4S,5R,6R)-5-ACETAMIDO-4-ACETYLOXY-2-METHOXY-6-[(1S,2R)-1,2,3-TRIACETYLOXYPROPYL]OXANE-2-CARBOXYLIC ACID
2-O-Methyl-4,7,8,9-tetra-O-acetyl-N-acetyl-α-D-neuraminic acid
50669-91-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 331.4±31.5 °C
Index of Refraction: 1.509
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -3.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 364.5±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-010 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):  2897
       log Kow used: -0.65 (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 :   8.67E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.638E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -24.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6145
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7549  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4726  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0110
   Biowin6 (MITI Non-Linear Model):   0.6277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4911
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 23.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  1.55E+011 
   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 =  57.0046 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.252 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    :  14.04
      Log Koc:  1.147 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.484E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.889  days   
  Kb Half-Life at pH 7:     178.888  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+023  hours   (6.238E+021 days)
    Half-Life from Model Lake : 1.633E+024  hours   (6.805E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.51e-015       4.5          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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