Try beta.chemspider
- 5 of 5 defined stereocentres
6-{[(4-Acetamidophenyl)sulfonyl]amino}-3-pyridinyl beta-D-glucopyranosiduronic acid
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cn2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C19H21N3O10S/c1-9(23)21-10-2-5-12(6-3-10)33(29,30)22-13-7-4-11(8-20-13)31-19-16(26)14(24)15(25)17(32-19)18(27)28/h2-8,14-17,19,24-26H,1H3,(H,20,22)(H,21,23)(H,27,28)/t14-,15-,16+,17-,19+/m0/s1
QFECQALAOHMGAT-YUAHOQAQSA-N
CSID:166607, http://www.chemspider.com/Chemical-Structure.166607.html (accessed 23:15, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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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