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- 5 of 5 defined stereocentres
2-(beta-D-Glucopyranosyloxy)-5-hydroxybenzyl 2,6-dimethoxybenzoate
COc1cccc(c1C(=O)OCc2cc(ccc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
SJJRKHVKAXVFJQ-QKYBYQKWSA-N
CSID:139722, http://www.chemspider.com/Chemical-Structure.139722.html (accessed 19:29, Jul 27, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.86 (Adapted Stein & Brown method) Melting Pt (deg C): 284.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-019 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 1066 log Kow used: 0.73 (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: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-025 atm-m3/mole Group Method: 6.89E-032 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.054E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -23.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4988 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8218 (weeks ) Biowin4 (Primary Survey Model) : 4.1828 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0702 Biowin6 (MITI Non-Linear Model): 0.5718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3807 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): 1.8E-014 Pa (1.35E-016 mm Hg) Log Koa (Koawin est ): 23.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+008 Octanol/air (Koa) model: 1.48E+011 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 = 213.6290 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 133.5 Log Koc: 2.126 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec Kb Half-Life at pH 8: 63.443 days Kb Half-Life at pH 7: 1.737 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.73 (estimated) Volatilization from Water: Henry LC: 2.18E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.8E+021 hours (2.417E+020 days) Half-Life from Model Lake : 6.328E+022 hours (2.637E+021 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.73e-008 1.2 1000 Water 36.4 360 1000 Soil 63.5 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 597 hr
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