- 10 of 10 defined stereocentres
Ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-2-C-(3-hydroxy-4-methoxyphenyl)-beta-D-glucopyranoside
CCO[C@H]1[C@]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)(c3ccc(c(c3)O)OC)O
InChI=1S/C21H32O12/c1-4-30-20-21(28,10-5-6-12(29-3)11(23)7-10)18(15(25)13(8-22)32-20)33-19-17(27)16(26)14(24)9(2)31-19/h5-7,9,13-20,22-28H,4,8H2,1-3H3/t9-,13+,14-,15+,16+,17+,18-,19-,20+,21+/m0/s1
ZLPXZRZUFKQINJ-DDPVKAFRSA-N
CSID:166880, http://www.chemspider.com/Chemical-Structure.166880.html (accessed 13:41, Sep 27, 2023)
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) = -2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.87 (Adapted Stein & Brown method) Melting Pt (deg C): 294.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-020 (Modified Grain method) Subcooled liquid VP: 2.34E-017 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): 1.147e+005 log Kow used: -2.41 (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: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.290E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.41 (KowWin est) Log Kaw used: -24.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0113 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6975 (weeks-months) Biowin4 (Primary Survey Model) : 3.7319 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6700 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2774 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): 3.12E-015 Pa (2.34E-017 mm Hg) Log Koa (Koawin est ): 22.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+008 Octanol/air (Koa) model: 9.06E+009 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 = 240.2608 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.41 (estimated) Volatilization from Water: Henry LC: 2.58E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.954E+023 hours (2.064E+022 days) Half-Life from Model Lake : 5.404E+024 hours (2.252E+023 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 3e-009 1.07 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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