ChemSpider 2D Image | (2R,4S,5R,6R)-5-Acetamido-2-(3,4-dihydro-2H-pyrano[3,2-c]pyridin-6-ium-6-yl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylate | C19H26N2O9

(2R,4S,5R,6R)-5-Acetamido-2-(3,4-dihydro-2H-pyrano[3,2-c]pyridin-6-ium-6-yl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylate

  • Molecular FormulaC19H26N2O9
  • Average mass426.418 Da
  • Monoisotopic mass426.163818 Da
  • ChemSpider ID559315

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4S,5R,6R)-5-Acetamido-2-(3,4-dihydro-2H-pyrano[3,2-c]pyridin-6-ium-6-yl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylat [German] [ACD/IUPAC Name]
(2R,4S,5R,6R)-5-Acetamido-2-(3,4-dihydro-2H-pyrano[3,2-c]pyridin-6-ium-6-yl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylate [ACD/IUPAC Name]
(2R,4S,5R,6R)-5-Acétamido-2-(3,4-dihydro-2H-pyrano[3,2-c]pyridin-6-ium-6-yl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tétrahydro-2H-pyrane-2-carboxylate [French] [ACD/IUPAC Name]
2H-Pyrano[3,2-c]pyridinium, 6-(N-acetyl-1-methyl-α-neuraminosyl)-3,4-dihydro-, inner salt (9CI)
745035-16-9 [RN]
NeuNAc-3,4-dihydro-2H-pyrano[3,2-c]pyridine
NeuNAc-DHP

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -6.05
ACD/LogD (pH 5.5): -4.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-021  (Modified Grain method)
    Subcooled liquid VP: 5.16E-018 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):  4501
       log Kow used: -1.93 (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 :   6.42E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.011E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -25.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1171
   Biowin2 (Non-Linear Model)     :   0.9182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8511  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1853  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6711
   Biowin6 (MITI Non-Linear Model):   0.2049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4625
 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):  6.88E-016 Pa (5.16E-018 mm Hg)
  Log Koa (Koawin est  ): 23.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E+009 
       Octanol/air (Koa) model:  1.1E+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 =  92.6277 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 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: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+024  hours   (7.856E+022 days)
    Half-Life from Model Lake : 2.057E+025  hours   (8.57E+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       6.03e-009       2.77         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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