Try beta.chemspider
- 9 of 9 defined stereocentres
[(1S,4aR,5S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
c1ccc(cc1)C(=O)OCC2=C[C@H]([C@H]3[C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI=1S/C22H26O10/c23-9-15-17(25)18(26)19(27)22(31-15)32-21-16-12(8-14(24)13(16)6-7-29-21)10-30-20(28)11-4-2-1-3-5-11/h1-8,13-19,21-27H,9-10H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
LPLWWIHUJXWQSS-QNAXTHAFSA-N
CSID:10186985, http://www.chemspider.com/Chemical-Structure.10186985.html (accessed 12:55, Apr 23, 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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.30 (Adapted Stein & Brown method) Melting Pt (deg C): 276.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.48E-019 (Modified Grain method) Subcooled liquid VP: 5.01E-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): 1.126e+004 log Kow used: -1.03 (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: Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.464E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -17.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5869 Biowin2 (Non-Linear Model) : 0.0990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1398 (weeks ) Biowin4 (Primary Survey Model) : 4.0497 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7964 Biowin6 (MITI Non-Linear Model): 0.0496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8275 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): 6.68E-014 Pa (5.01E-016 mm Hg) Log Koa (Koawin est ): 16.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.49E+007 Octanol/air (Koa) model: 2.05E+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 = 242.3559 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.687500 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.894 Min 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]: Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec Kb Half-Life at pH 8: 74.060 days Kb Half-Life at pH 7: 2.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.03 (estimated) Volatilization from Water: Henry LC: 2.73E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.552E+016 hours (1.897E+015 days) Half-Life from Model Lake : 4.966E+017 hours (2.069E+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 0.00214 0.368 1000 Water 39.3 360 1000 Soil 60.6 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 564 hr
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