Try beta.chemspider
- 5 of 5 defined stereocentres
2,4-Dihydroxyphenyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside
O=C(OC[C@H]2O[C@@H](Oc1c(O)cc(O)cc1)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]2OC(=O)C)C
InChI=1S/C20H24O12/c1-9(21)27-8-16-17(28-10(2)22)18(29-11(3)23)19(30-12(4)24)20(32-16)31-15-6-5-13(25)7-14(15)26/h5-7,16-20,25-26H,8H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
DMBNJNCNBNZOMH-OUUBHVDSSA-N
CSID:8846835, http://www.chemspider.com/Chemical-Structure.8846835.html (accessed 15:45, May 17, 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) = 0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.05 (Adapted Stein & Brown method) Melting Pt (deg C): 224.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-013 (Modified Grain method) Subcooled liquid VP: 1.06E-010 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): 842.6 log Kow used: 0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-025 atm-m3/mole Group Method: 3.22E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.545E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.24 (KowWin est) Log Kaw used: -23.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2432 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7974 (weeks ) Biowin4 (Primary Survey Model) : 4.2519 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1924 Biowin6 (MITI Non-Linear Model): 0.8245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2244 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): 1.41E-008 Pa (1.06E-010 mm Hg) Log Koa (Koawin est ): 23.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 212 Octanol/air (Koa) model: 4.66E+010 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 = 243.0120 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 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 : 1.146E+004 Log Koc: 4.059 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: 0.24 (estimated) Volatilization from Water: Henry LC: 2.24E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.584E+021 hours (2.327E+020 days) Half-Life from Model Lake : 6.092E+022 hours (2.538E+021 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 6.46e-014 1.06 1000 Water 38.1 360 1000 Soil 61.8 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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