Try beta.chemspider
- 5 of 5 defined stereocentres
2-[3-(4-Biphenylyl)propanoyl]-3-hydroxyphenyl beta-D-glucopyranoside
O=C(c2c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cccc2O)CCc4ccc(c3ccccc3)cc4
InChI=1S/C27H28O8/c28-15-22-24(31)25(32)26(33)27(35-22)34-21-8-4-7-19(29)23(21)20(30)14-11-16-9-12-18(13-10-16)17-5-2-1-3-6-17/h1-10,12-13,22,24-29,31-33H,11,14-15H2/t22-,24-,25+,26-,27-/m1/s1
UJBMICRDFMIBIC-UIKHAHSZSA-N
CSID:8776145, http://www.chemspider.com/Chemical-Structure.8776145.html (accessed 21:58, May 10, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.88 (Adapted Stein & Brown method) Melting Pt (deg C): 311.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-022 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 4.159 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-021 atm-m3/mole Group Method: 1.14E-032 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.113E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -19.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2437 Biowin2 (Non-Linear Model) : 0.9095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6914 (weeks-months) Biowin4 (Primary Survey Model) : 3.6935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5098 Biowin6 (MITI Non-Linear Model): 0.0368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1772 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): 1.6E-016 Pa (1.2E-018 mm Hg) Log Koa (Koawin est ): 22.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E+010 Octanol/air (Koa) model: 7.31E+009 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 = 266.6800 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.878 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 : 2554 Log Koc: 3.407 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 = 0.461 (BCF = 2.893) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 2.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.679E+017 hours (2.366E+016 days) Half-Life from Model Lake : 6.195E+018 hours (2.581E+017 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.0173 0.963 1000 Water 14.3 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.901 8.1e+003 0 Persistence Time: 1.41e+003 hr
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