- 4 of 5 defined stereocentres
2-O-Sulfo-L-idopyranuronic acid
[C@@H]1([C@@H]([C@@H](OC([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O
InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6?/m0/s1
COJBCAMFZDFGFK-HNFCZKTMSA-N
CSID:388948, http://www.chemspider.com/Chemical-Structure.388948.html (accessed 02:19, Oct 3, 2023)
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) = -6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.60 (Adapted Stein & Brown method) Melting Pt (deg C): 219.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-014 (Modified Grain method) Subcooled liquid VP: 6.37E-012 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): 1e+006 log Kow used: -6.49 (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 : 3.18E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.927E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.49 (KowWin est) Log Kaw used: -20.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8185 Biowin2 (Non-Linear Model) : 0.4212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4291 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2163 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6247 Biowin6 (MITI Non-Linear Model): 0.1195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3612 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): 8.49E-010 Pa (6.37E-012 mm Hg) Log Koa (Koawin est ): 14.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E+003 Octanol/air (Koa) model: 61.1 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 = 85.5419 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 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: -6.49 (estimated) Volatilization from Water: Henry LC: 3.18E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.049E+019 hours (1.27E+018 days) Half-Life from Model Lake : 3.326E+020 hours (1.386E+019 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 2.26e-010 3 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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