Try beta.chemspider
- 5 of 5 defined stereocentres
4-Hydroxyphenyl 2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranoside
O=C(OC[C@H]2O[C@H](Oc1ccc(O)cc1)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]2OC(=O)C)C
InChI=1S/C20H24O11/c1-10(21)26-9-16-17(27-11(2)22)18(28-12(3)23)19(29-13(4)24)20(31-16)30-15-7-5-14(25)6-8-15/h5-8,16-20,25H,9H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1
KHKNNHPNVGOGGC-OBKDMQGPSA-N
CSID:8224436, http://www.chemspider.com/Chemical-Structure.8224436.html (accessed 21:24, Apr 26, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.21 (Adapted Stein & Brown method) Melting Pt (deg C): 189.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-010 (Modified Grain method) Subcooled liquid VP: 6.61E-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): 950.3 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4929.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-021 atm-m3/mole Group Method: 2.62E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.561E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -19.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1350 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7764 (weeks ) Biowin4 (Primary Survey Model) : 4.2352 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1839 Biowin6 (MITI Non-Linear Model): 0.8376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0482 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): 8.81E-007 Pa (6.61E-009 mm Hg) Log Koa (Koawin est ): 20.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4 Octanol/air (Koa) model: 2.67E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.7004 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.790 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6930 Log Koc: 3.841 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: 0.98 (estimated) Volatilization from Water: Henry LC: 2.15E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.715E+017 hours (2.381E+016 days) Half-Life from Model Lake : 6.234E+018 hours (2.598E+017 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 8.26e-012 3.58 1000 Water 34.7 360 1000 Soil 65.2 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 608 hr
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