Try beta.chemspider
- 5 of 5 defined stereocentres
3-Hydroxyphenyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranoside
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2cccc(c2)O)COC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C20H25NO10/c1-10(22)21-17-19(29-13(4)25)18(28-12(3)24)16(9-27-11(2)23)31-20(17)30-15-7-5-6-14(26)8-15/h5-8,16-20,26H,9H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20-/m1/s1
JUXZIMRXRCLKDM-LASHMREHSA-N
CSID:13009722, http://www.chemspider.com/Chemical-Structure.13009722.html (accessed 00:31, May 18, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.28 (Adapted Stein & Brown method) Melting Pt (deg C): 240.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-013 (Modified Grain method) Subcooled liquid VP: 7.61E-011 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): 339.5 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0213e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.012E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -22.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1714 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5841 (weeks-months) Biowin4 (Primary Survey Model) : 4.2131 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9698 Biowin6 (MITI Non-Linear Model): 0.5272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3085 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): 1.01E-008 Pa (7.61E-011 mm Hg) Log Koa (Koawin est ): 24.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 296 Octanol/air (Koa) model: 6.46E+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 = 255.7694 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 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 : 804.1 Log Koc: 2.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.568E-001 L/mol-sec Kb Half-Life at pH 8: 22.481 days Kb Half-Life at pH 7: 224.808 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.462 (BCF = 2.899) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 3.01E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.077E+021 hours (1.699E+020 days) Half-Life from Model Lake : 4.448E+022 hours (1.853E+021 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 6.45e-014 1 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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