Try beta.chemspider
- Charge
- 5 of 5 defined stereocentres
1-S-[(1E)-2-Phenyl-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
c1ccc(cc1)C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/t9-,11-,12+,13-,14+/m1/s1
QQGLQYQXUKHWPX-LPUQOGTASA-M
CSID:570882, http://www.chemspider.com/Chemical-Structure.570882.html (accessed 13:34, May 4, 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) = -2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.47 (Adapted Stein & Brown method) Melting Pt (deg C): 278.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-019 (Modified Grain method) Subcooled liquid VP: 3.33E-016 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): 4.375e+005 log Kow used: -2.59 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.477E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.59 (KowWin est) Log Kaw used: -20.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0229 Biowin2 (Non-Linear Model) : 0.6486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8728 (weeks ) Biowin4 (Primary Survey Model) : 3.7015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2371 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9524 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): 4.44E-014 Pa (3.33E-016 mm Hg) Log Koa (Koawin est ): 18.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76E+007 Octanol/air (Koa) model: 2.8E+005 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 = 174.6716 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.735 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 : 81.65 Log Koc: 1.912 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: -2.59 (estimated) Volatilization from Water: Henry LC: 5.51E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.15E+019 hours (8.959E+017 days) Half-Life from Model Lake : 2.346E+020 hours (9.773E+018 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 6.88e-006 1.47 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight