- 5 of 5 defined stereocentres
2-Acetyl-5-hydroxyphenyl beta-D-glucopyranoside
CC(=O)c1ccc(cc1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI=1S/C14H18O8/c1-6(16)8-3-2-7(17)4-9(8)21-14-13(20)12(19)11(18)10(5-15)22-14/h2-4,10-15,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1
UEIZKRYEGCOJBJ-RKQHYHRCSA-N
CSID:113276, http://www.chemspider.com/Chemical-Structure.113276.html (accessed 15:25, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.89 (Adapted Stein & Brown method) Melting Pt (deg C): 220.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-014 (Modified Grain method) Subcooled liquid VP: 4.96E-012 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): 4.927e+005 log Kow used: -1.30 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-022 atm-m3/mole Group Method: 4.88E-030 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.349E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (KowWin est) Log Kaw used: -20.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1400 Biowin2 (Non-Linear Model) : 0.9082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1116 (weeks ) Biowin4 (Primary Survey Model) : 3.9969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9370 Biowin6 (MITI Non-Linear Model): 0.5420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8341 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): 6.61E-010 Pa (4.96E-012 mm Hg) Log Koa (Koawin est ): 18.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54E+003 Octanol/air (Koa) model: 1.38E+006 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 = 262.2778 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.362 Min 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: -1.30 (estimated) Volatilization from Water: Henry LC: 2.18E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.761E+018 hours (1.984E+017 days) Half-Life from Model Lake : 5.194E+019 hours (2.164E+018 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 1.34e-009 0.979 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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