Try beta.chemspider
- 5 of 5 defined stereocentres
Methyl 6-deoxy-2,3-O-isopropylidene-4-O-(4-methoxybenzoyl)-1-thio-beta-L-mannopyranoside
O=C(O[C@@H]2[C@H]1OC(O[C@H]1[C@H](O[C@H]2C)SC)(C)C)c3ccc(OC)cc3
InChI=1S/C18H24O6S/c1-10-13(22-16(19)11-6-8-12(20-4)9-7-11)14-15(17(21-10)25-5)24-18(2,3)23-14/h6-10,13-15,17H,1-5H3/t10-,13-,14+,15+,17+/m0/s1
SKOVTEUXBDCOQA-CAOQVIHKSA-N
CSID:9660290, http://www.chemspider.com/Chemical-Structure.9660290.html (accessed 22:39, May 9, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.00 (Adapted Stein & Brown method) Melting Pt (deg C): 163.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-008 (Modified Grain method) Subcooled liquid VP: 1.62E-006 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): 50.23 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.936E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -12.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3478 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2289 (months ) Biowin4 (Primary Survey Model) : 3.4396 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3241 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5024 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): 0.000216 Pa (1.62E-006 mm Hg) Log Koa (Koawin est ): 14.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0139 Octanol/air (Koa) model: 70.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.334 Mackay model : 0.526 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.0165 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.96 Log Koc: 1.175 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.200E-004 L/mol-sec Kb Half-Life at pH 8: 23.872 years Kb Half-Life at pH 7: 238.722 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.084 (BCF = 12.15) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.78E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.314E+010 hours (2.631E+009 days) Half-Life from Model Lake : 6.888E+011 hours (2.87E+010 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 1.79e-007 1.43 1000 Water 17.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.21e+003 hr
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