Try beta.chemspider
- 6 of 9 defined stereocentres
Methyl (1R,4aR,7R,7aS)-1-(beta-L-glycero-hexopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
C[C@@H]1CC(=O)[C@@H]2[C@H]1[C@H](OC=C2C(=O)OC)O[C@@H]3C(C([C@H](C(O3)CO)O)O)O
InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9?,10+,11-,12+,13?,14?,16-,17-/m1/s1
HLXRWTJXGMHOFN-WMUQZQDOSA-N
CSID:17467211, http://www.chemspider.com/Chemical-Structure.17467211.html (accessed 12:02, Apr 24, 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) = -2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.25 (Adapted Stein & Brown method) Melting Pt (deg C): 238.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-015 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 9.947e+005 log Kow used: -2.86 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.11e+005 mg/L (18 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 211000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.192E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.86 (KowWin est) Log Kaw used: -19.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3365 Biowin2 (Non-Linear Model) : 0.0090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0725 (weeks ) Biowin4 (Primary Survey Model) : 3.9827 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8553 Biowin6 (MITI Non-Linear Model): 0.1050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4037 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): 3.76E-011 Pa (2.82E-013 mm Hg) Log Koa (Koawin est ): 16.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+004 Octanol/air (Koa) model: 9.51E+003 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 = 125.6723 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.021 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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 : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.86 (estimated) Volatilization from Water: Henry LC: 8.72E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.323E+018 hours (5.513E+016 days) Half-Life from Model Lake : 1.443E+019 hours (6.014E+017 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 1.02e-007 1.44 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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