Try beta.chemspider
- 11 of 11 defined stereocentres
(1aS,1bS,2S,5aR,6S,6aS)-6-Hydroxy-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside
C1CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
NYCXYIWXBJWWIL-PZYDOOQISA-N
CSID:10235038, http://www.chemspider.com/Chemical-Structure.10235038.html (accessed 23:25, Jun 30, 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) = -2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.87 (Adapted Stein & Brown method) Melting Pt (deg C): 241.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.4E-016 (Modified Grain method) Subcooled liquid VP: 1.83E-013 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): 1e+006 log Kow used: -2.97 (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: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-022 atm-m3/mole Group Method: 1.69E-039 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.027E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.97 (KowWin est) Log Kaw used: -19.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0469 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1070 (weeks ) Biowin4 (Primary Survey Model) : 3.9064 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9312 Biowin6 (MITI Non-Linear Model): 0.1235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4759 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): 2.44E-011 Pa (1.83E-013 mm Hg) Log Koa (Koawin est ): 16.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+005 Octanol/air (Koa) model: 1.52E+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 = 109.6309 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 Ka (acid-catalyzed) at 25 deg C : 6.455E-002 L/mol-sec Ka Half-Life at pH 7: 3.403 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.97 (estimated) Volatilization from Water: Henry LC: 4.24E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.636E+018 hours (1.098E+017 days) Half-Life from Model Lake : 2.875E+019 hours (1.198E+018 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 7.82e-008 2.34 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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