Try beta.chemspider
- 10 of 11 defined stereocentres
O-{[(2aR,4aS,5S,7R,7bS)-5-(beta-D-Glucopyranosyloxy)-7-methoxy-1-oxo-2a,4a,5,7,7a,7b-hexahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl} S-methyl carbonothioate
O=C(SC)OCC/1=C/[C@@H]4OC(=O)C3[C@@H]4[C@@H]\1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3OC
InChI=1S/C19H26O12S/c1-26-16-11-10-7(28-15(11)24)3-6(5-27-19(25)32-2)9(10)17(30-16)31-18-14(23)13(22)12(21)8(4-20)29-18/h3,7-14,16-18,20-23H,4-5H2,1-2H3/t7-,8+,9+,10-,11?,12+,13-,14+,16+,17-,18-/m0/s1
MBBUILKXOUSLOG-FNWUVFODSA-N
CSID:9320351, http://www.chemspider.com/Chemical-Structure.9320351.html (accessed 13:08, May 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) = -2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.50 (Adapted Stein & Brown method) Melting Pt (deg C): 286.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-019 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 3.49e+005 log Kow used: -2.99 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.43E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.147E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.99 (KowWin est) Log Kaw used: -21.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0606 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8872 (weeks ) Biowin4 (Primary Survey Model) : 3.8652 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5256 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7633 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): 1.24E-014 Pa (9.33E-017 mm Hg) Log Koa (Koawin est ): 18.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+008 Octanol/air (Koa) model: 8.26E+005 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 = 175.7876 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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]: 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: -2.99 (estimated) Volatilization from Water: Henry LC: 7.43E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.724E+020 hours (7.182E+018 days) Half-Life from Model Lake : 1.88E+021 hours (7.835E+019 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 3.46e-006 0.445 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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