- 5 of 5 defined stereocentres
Vinyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC=C)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C16H22O10/c1-6-21-16-15(25-11(5)20)14(24-10(4)19)13(23-9(3)18)12(26-16)7-22-8(2)17/h6,12-16H,1,7H2,2-5H3/t12-,13-,14+,15-,16-/m1/s1
ZFOKNAHZHMGICE-IBEHDNSVSA-N
CSID:10017712, http://www.chemspider.com/Chemical-Structure.10017712.html (accessed 10:56, Apr 19, 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) = -0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.56 (Adapted Stein & Brown method) Melting Pt (deg C): 84.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-006 (Modified Grain method) Subcooled liquid VP: 1.19E-005 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): 6443 log Kow used: -0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-015 atm-m3/mole Group Method: 2.03E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.462E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.19 (KowWin est) Log Kaw used: -13.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5713 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9154 (weeks ) Biowin4 (Primary Survey Model) : 4.2040 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1082 Biowin6 (MITI Non-Linear Model): 0.7746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6934 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): 0.00159 Pa (1.19E-005 mm Hg) Log Koa (Koawin est ): 12.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00189 Octanol/air (Koa) model: 2.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0639 Mackay model : 0.131 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.9220 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.669 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.56 Log Koc: 1.937 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.19 (estimated) Volatilization from Water: Henry LC: 1.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.09E+011 hours (2.538E+010 days) Half-Life from Model Lake : 6.644E+012 hours (2.768E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.68e-008 3.02 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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