Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(1R)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-{[(1E)-3-methoxy-3-oxo-1-propen-1-yl]sulfinyl}-D-glucitol
O=S(\C=C\C(=O)OC)[C@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
InChI=1S/C18H24O12S/c1-9(19)26-8-13-15(27-10(2)20)16(28-11(3)21)17(29-12(4)22)18(30-13)31(24)7-6-14(23)25-5/h6-7,13,15-18H,8H2,1-5H3/b7-6+/t13-,15-,16+,17-,18-,31?/m1/s1
KLBQOTLYDDPQNG-DCBKLVMKSA-N
CSID:9213107, http://www.chemspider.com/Chemical-Structure.9213107.html (accessed 09:34, May 13, 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) = -2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.35 (Adapted Stein & Brown method) Melting Pt (deg C): 198.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-010 (Modified Grain method) Subcooled liquid VP: 1.59E-008 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): 1.728e+005 log Kow used: -2.52 (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: Acrylates Esters Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.381E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.52 (KowWin est) Log Kaw used: -21.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0500 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8652 (weeks ) Biowin4 (Primary Survey Model) : 4.3127 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1766 Biowin6 (MITI Non-Linear Model): 0.7645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1164 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): 2.12E-006 Pa (1.59E-008 mm Hg) Log Koa (Koawin est ): 18.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 1.34E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.4916 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 230.1516 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3365 Log Koc: 3.527 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.450E-001 L/mol-sec Kb Half-Life at pH 8: 14.718 days Kb Half-Life at pH 7: 147.183 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.52 (estimated) Volatilization from Water: Henry LC: 1.35E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.346E+019 hours (3.894E+018 days) Half-Life from Model Lake : 1.02E+021 hours (4.248E+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 2.36e-014 1.12 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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