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ChemSpider 2D Image | 1-Hexopyranosyluronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)pyridinium | C16H20N2O7

1-Hexopyranosyluronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)pyridinium

  • Molecular FormulaC16H20N2O7
  • Average mass352.339 Da
  • Monoisotopic mass352.127045 Da
  • ChemSpider ID2642613

More details:

Date of deprecation: 14:58, Aug 12, 2015
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1-Hexopyranosyluronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)pyridinium [ACD/IUPAC Name]
1-Hexopyranosyluronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)pyridinium [German] [ACD/IUPAC Name]
1-Hexopyranosyluronosyl-3-(1-méthyl-5-oxo-2-pyrrolidinyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-hexopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)-, inner salt [ACD/Index Name]
1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ5-pyridin-1-ylium
139427-57-9 [RN]
1-b-D-Glucopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)- Pyridinium
1-β-δ-Glucopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)- Pyridinium
Cotinine glucuronide
Cotinine N-?-D-Glucuronide
More...

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: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -5.32
ACD/LogD (pH 5.5): -4.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-017  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  949.2
       log Kow used: -0.60 (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 :   2.78E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.782E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -22.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9910
   Biowin2 (Non-Linear Model)     :   0.7772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1999  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3075  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5788
   Biowin6 (MITI Non-Linear Model):   0.1033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1250
 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):  2.43E-012 Pa (1.82E-014 mm Hg)
  Log Koa (Koawin est  ): 22.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+006 
       Octanol/air (Koa) model:  5.42E+009 
   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 =  83.3461 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.959E+021  hours   (1.65E+020 days)
    Half-Life from Model Lake : 4.319E+022  hours   (1.799E+021 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       5.52e-010       3.08         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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