ChemSpider 2D Image | 6-{[(4-Acetamidophenyl)sulfonyl]amino}-3-pyridinyl beta-D-glucopyranosiduronic acid | C19H21N3O10S

6-{[(4-Acetamidophenyl)sulfonyl]amino}-3-pyridinyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC19H21N3O10S
  • Average mass483.449 Da
  • Monoisotopic mass483.094757 Da
  • ChemSpider ID166607

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-{[(4-Acetamidophenyl)sulfonyl]amino}-3-pyridinyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
6-{[(4-Acetamidophenyl)sulfonyl]amino}-3-pyridinyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acetamide, N-[4-[[[5-(β-D-glucopyranuronosyloxy)-2-pyridinyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 6-{[(4-acétamidophényl)sulfonyl]amino}-3-pyridinyle [French] [ACD/IUPAC Name]
69233-18-7 [RN]
Acetylsulfapyridine-O-glucuronide
β-D-Glucopyranosiduronic acid, 6-(((4-(acetylamino)phenyl)sulfonyl)amino)-3-pyridinyl

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -4.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 101.1±3.0 dyne/cm
Molar Volume: 285.6±3.0 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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-024  (Modified Grain method)
    Subcooled liquid VP: 5.89E-021 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):  371.7
       log Kow used: -1.08 (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 :   8.09E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -29.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9064
   Biowin2 (Non-Linear Model)     :   0.5031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6401  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8648
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.85E-019 Pa (5.89E-021 mm Hg)
  Log Koa (Koawin est  ): 28.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+012 
       Octanol/air (Koa) model:  6.18E+015 
   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 =  61.1667 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+028  hours   (6.63E+026 days)
    Half-Life from Model Lake : 1.736E+029  hours   (7.233E+027 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       5.17e-010       4.2          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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