Try beta.chemspider
- 7 of 7 defined stereocentres
Ethyl (1S,2S,6R)-2-acetoxy-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexene-1-carboxylate
O=C(OCC)[C@H]3[C@H]([C@H]1O[C@@H]2OC(O[C@@H]2[C@H]1OC)(C)C)C\C=C/[C@@H]3OC(=O)C
InChI=1S/C19H28O8/c1-6-23-17(21)13-11(8-7-9-12(13)24-10(2)20)14-15(22-5)16-18(25-14)27-19(3,4)26-16/h7,9,11-16,18H,6,8H2,1-5H3/t11-,12+,13+,14-,15+,16-,18-/m1/s1
OHVWPSIPMAZSPG-YYRZCGCGSA-N
CSID:9536038, http://www.chemspider.com/Chemical-Structure.9536038.html (accessed 13:34, Apr 25, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.48 (Adapted Stein & Brown method) Melting Pt (deg C): 124.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-007 (Modified Grain method) Subcooled liquid VP: 6.47E-006 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): 81.82 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 434.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.056E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -12.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6605 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3833 (weeks-months) Biowin4 (Primary Survey Model) : 3.5586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5001 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5462 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): 0.000863 Pa (6.47E-006 mm Hg) Log Koa (Koawin est ): 14.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00348 Octanol/air (Koa) model: 84.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.218 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.1994 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.244 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.165 (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 : 2.838E-003 L/mol-sec Kb Half-Life at pH 8: 7.739 years Kb Half-Life at pH 7: 77.391 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.805 (BCF = 6.384) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 6.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.811E+011 hours (7.544E+009 days) Half-Life from Model Lake : 1.975E+012 hours (8.23E+010 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 7.08e-008 0.885 1000 Water 24 900 1000 Soil 76 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.4e+003 hr
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