Try beta.chemspider
- 5 of 6 defined stereocentres
2,3-Di-O-acetyl-4,6-O-(4-methoxybenzylidene)-D-glucopyranose
O=C(O[C@H]1[C@@H]2O[C@@H](OC[C@H]2OC(O)[C@@H]1OC(=O)C)c3ccc(OC)cc3)C
InChI=1S/C18H22O9/c1-9(19)24-15-14-13(26-17(21)16(15)25-10(2)20)8-23-18(27-14)11-4-6-12(22-3)7-5-11/h4-7,13-18,21H,8H2,1-3H3/t13-,14-,15+,16-,17?,18-/m1/s1
DNUVRFHDXVFIMU-KHVLVAFSSA-N
CSID:9968935, http://www.chemspider.com/Chemical-Structure.9968935.html (accessed 13:27, Apr 23, 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) = -1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.03 (Adapted Stein & Brown method) Melting Pt (deg C): 165.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-010 (Modified Grain method) Subcooled liquid VP: 5.29E-009 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): 1.085e+005 log Kow used: -1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2534e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.764E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.09 (KowWin est) Log Kaw used: -17.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1624 Biowin2 (Non-Linear Model) : 0.2343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7104 (weeks-months) Biowin4 (Primary Survey Model) : 3.9313 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7291 Biowin6 (MITI Non-Linear Model): 0.2271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2087 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): 7.05E-007 Pa (5.29E-009 mm Hg) Log Koa (Koawin est ): 16.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25 Octanol/air (Koa) model: 1.45E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.1842 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.816E-001 L/mol-sec Kb Half-Life at pH 8: 44.162 days Kb Half-Life at pH 7: 1.209 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.09 (estimated) Volatilization from Water: Henry LC: 3.36E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.407E+016 hours (1.42E+015 days) Half-Life from Model Lake : 3.717E+017 hours (1.549E+016 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 9.2e-011 1.87 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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