ChemSpider 2D Image | 3-Methoxyphenyl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid | C18H25NO10

3-Methoxyphenyl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosidonic acid

  • Molecular FormulaC18H25NO10
  • Average mass415.392 Da
  • Monoisotopic mass415.147858 Da
  • ChemSpider ID164283
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

24751-40-4 [RN]
3-Methoxyphenyl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosidonic acid [ACD/IUPAC Name]
3-Methoxyphenyl-(6R)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosidonsäure [German] [ACD/IUPAC Name]
Acide (6R)-5-acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranosidonique de 3-méthoxyphényle [French] [ACD/IUPAC Name]
D-glycero-α-D-galacto-2-Nonulopyranosidonic acid, 3-methoxyphenyl 5-(acetylamino)-3,5-dideoxy- [ACD/Index Name]
(2S,4S,5R,6R)-5-ACETAMIDO-4-HYDROXY-2-(3-METHOXYPHENOXY)-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID
2(3'-Methoxyphenyl)-N-acetylneuraminic acid
5-Ampna
5-N-Acetyl-2-O-(3-methoxyphenyl)-α-D-neuraminic acid
A-NEURAMINIC ACID,N-ACETYL-2-O-(3-METHOXYPHENYL)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 803.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.5±3.0 kJ/mol
Flash Point: 439.6±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -4.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 77.8±5.0 dyne/cm
Molar Volume: 277.5±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) =  -2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-020  (Modified Grain method)
    Subcooled liquid VP: 3.68E-017 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):  1.785e+005
       log Kow used: -2.18 (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 :   2.10E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -25.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2001
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8944  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3483  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9270
   Biowin6 (MITI Non-Linear Model):   0.5263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0977
 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):  4.91E-015 Pa (3.68E-017 mm Hg)
  Log Koa (Koawin est  ): 22.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+008 
       Octanol/air (Koa) model:  1.89E+010 
   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 = 276.3084 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.871 Min
   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: -2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.682E+023  hours   (2.368E+022 days)
    Half-Life from Model Lake : 6.199E+024  hours   (2.583E+023 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       2.56e-009       0.929        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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