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- Charge
- Double-bond stereo
- 5 of 5 defined stereocentres
1-S-[(1E)-2-(4-Hydroxyphenyl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-allopyranose
[O-]S(=O)(=O)O\N=C(\S[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO)Cc2ccc(O)cc2
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9-,11-,12-,13-,14+/m1/s1
WWBNBPSEKLOHJU-BLDLGFSGSA-M
CSID:7875242, http://www.chemspider.com/Chemical-Structure.7875242.html (accessed 01:23, May 3, 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) = -3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.30 (Adapted Stein & Brown method) Melting Pt (deg C): 294.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-020 (Modified Grain method) Subcooled liquid VP: 2.09E-017 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: -3.07 (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: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.153E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.07 (KowWin est) Log Kaw used: -24.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0031 Biowin2 (Non-Linear Model) : 0.3764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8718 (weeks ) Biowin4 (Primary Survey Model) : 3.7132 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2456 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9103 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): 2.79E-015 Pa (2.09E-017 mm Hg) Log Koa (Koawin est ): 21.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+009 Octanol/air (Koa) model: 8.91E+008 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 = 210.5697 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 132.2 Log Koc: 2.121 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: -3.07 (estimated) Volatilization from Water: Henry LC: 5.74E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.104E+023 hours (8.766E+021 days) Half-Life from Model Lake : 2.295E+024 hours (9.563E+022 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 1.26e-008 1.22 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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