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 4-hydroxybenzoate
c1cc(ccc1C(=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)O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
GLACGTLACKLUJX-QNAXTHAFSA-N
CSID:390857, http://www.chemspider.com/Chemical-Structure.390857.html (accessed 19:15, Jul 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) = -0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.13 (Adapted Stein & Brown method) Melting Pt (deg C): 292.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-020 (Modified Grain method) Subcooled liquid VP: 3.15E-017 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): 2.435e+004 log Kow used: -0.86 (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 Phenols Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.419E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.86 (KowWin est) Log Kaw used: -21.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5670 Biowin2 (Non-Linear Model) : 0.0347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1388 (weeks ) Biowin4 (Primary Survey Model) : 4.0615 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8048 Biowin6 (MITI Non-Linear Model): 0.0454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7855 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): 4.2E-015 Pa (3.15E-017 mm Hg) Log Koa (Koawin est ): 21.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E+008 Octanol/air (Koa) model: 2.92E+008 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 = 252.6392 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 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 : 1.725E-002 L/mol-sec Kb Half-Life at pH 8: 1.273 years Kb Half-Life at pH 7: 12.735 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.86 (estimated) Volatilization from Water: Henry LC: 2.84E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.452E+020 hours (1.855E+019 days) Half-Life from Model Lake : 4.857E+021 hours (2.024E+020 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 4.07e-006 0.363 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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