Try beta.chemspider
- 5 of 6 defined stereocentres
3-[4-(beta-D-Glucopyranosyloxy)-2-(2-hydroxy-2-propanyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
O=C(O)CCc3c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)c2c(OC(C(O)(C)C)C2)cc3
InChI=1S/C20H28O10/c1-20(2,27)13-7-10-11(28-13)5-3-9(4-6-14(22)23)18(10)30-19-17(26)16(25)15(24)12(8-21)29-19/h3,5,12-13,15-17,19,21,24-27H,4,6-8H2,1-2H3,(H,22,23)/t12-,13?,15-,16+,17-,19+/m1/s1
LKFCTFLKUBJQLA-GMMZNBDUSA-N
CSID:9468269, http://www.chemspider.com/Chemical-Structure.9468269.html (accessed 02:09, Apr 27, 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) = -1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.83 (Adapted Stein & Brown method) Melting Pt (deg C): 275.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.71E-019 (Modified Grain method) Subcooled liquid VP: 5.62E-016 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): 5.901e+004 log Kow used: -1.25 (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: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.276E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.25 (KowWin est) Log Kaw used: -18.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0252 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0187 (weeks ) Biowin4 (Primary Survey Model) : 3.9503 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5911 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3364 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): 7.49E-014 Pa (5.62E-016 mm Hg) Log Koa (Koawin est ): 17.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E+007 Octanol/air (Koa) model: 4.81E+004 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 = 569.9826 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.511 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1579.675049 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.045 Min 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: -1.25 (estimated) Volatilization from Water: Henry LC: 7.03E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.724E+017 hours (7.183E+015 days) Half-Life from Model Lake : 1.881E+018 hours (7.836E+016 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 0.000417 0.0168 1000 Water 40.5 360 1000 Soil 59.4 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 518 hr
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