Try beta.chemspider
- 8 of 8 defined stereocentres
(1S)-1-[(2S,3S,4aR,5R,7S,8S,8aS)-8-(Benzyloxy)-2,3,7-trimethoxy-2,3-dimethylhexahydro-5H-pyrano[3,4-b][1,4]dioxin-5-yl]-1,2-ethanediol
O3[C@H](OC)[C@@H](OCc1ccccc1)[C@H]2O[C@](OC)([C@](O[C@@H]2[C@H]3[C@@H](O)CO)(OC)C)C
InChI=1S/C21H32O9/c1-20(25-4)21(2,26-5)30-17-16(29-20)15(14(23)11-22)28-19(24-3)18(17)27-12-13-9-7-6-8-10-13/h6-10,14-19,22-23H,11-12H2,1-5H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
MQBOKUJQHIBOJI-JRRMKBMNSA-N
CSID:9650699, http://www.chemspider.com/Chemical-Structure.9650699.html (accessed 10:59, Jun 4, 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) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.28 (Adapted Stein & Brown method) Melting Pt (deg C): 216.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-013 (Modified Grain method) Subcooled liquid VP: 3.28E-011 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): 265.1 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9356e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.338E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -20.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.8103 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1093 (months ) Biowin4 (Primary Survey Model) : 3.1183 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0464 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9744 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.37E-009 Pa (3.28E-011 mm Hg) Log Koa (Koawin est ): 21.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 686 Octanol/air (Koa) model: 3.09E+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 = 108.9049 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.179 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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.552 (BCF = 0.2806) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 2.13E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.69E+018 hours (2.371E+017 days) Half-Life from Model Lake : 6.207E+019 hours (2.586E+018 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 8.64e-011 2.36 1000 Water 42.7 1.44e+003 1000 Soil 57.2 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.3e+003 hr
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