Try beta.chemspider
- 6 of 6 defined stereocentres
5-Hydroxy-2-[(5R)-5-(4-hydroxybenzyl)-4-oxo-4,5-dihydro-2-furanyl]phenyl beta-D-glucopyranoside
C1=CC(=CC=C1C[C@@H]2C(=O)C=C(O2)C3=C(C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI=1S/C23H24O10/c24-10-19-20(28)21(29)22(30)23(33-19)32-16-8-13(26)5-6-14(16)17-9-15(27)18(31-17)7-11-1-3-12(25)4-2-11/h1-6,8-9,18-26,28-30H,7,10H2/t18-,19-,20-,21+,22-,23-/m1/s1
UVBIDKJGBSKHAV-FHJOOOADSA-N
CSID:8989121, http://www.chemspider.com/Chemical-Structure.8989121.html (accessed 17:14, May 16, 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) = -0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.12 (Adapted Stein & Brown method) Melting Pt (deg C): 306.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-021 (Modified Grain method) Subcooled liquid VP: 2.86E-018 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): 5927 log Kow used: -0.10 (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 Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.055E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.10 (KowWin est) Log Kaw used: -26.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8936 Biowin2 (Non-Linear Model) : 0.1509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7615 (weeks ) Biowin4 (Primary Survey Model) : 3.7475 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5633 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1996 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): 3.81E-016 Pa (2.86E-018 mm Hg) Log Koa (Koawin est ): 26.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+009 Octanol/air (Koa) model: 7.53E+013 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 = 374.6182 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.557 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs 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 : 35.14 Log Koc: 1.546 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: -0.10 (estimated) Volatilization from Water: Henry LC: 6.33E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.985E+025 hours (8.27E+023 days) Half-Life from Model Lake : 2.165E+026 hours (9.021E+024 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 1.09e-009 0.543 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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