Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl [(3S,7S,8aR)-3-(3,4-dimethoxybenzyl)-5-oxohexahydro-5H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
COc1ccc(cc1OC)C[C@H]2CO[C@H]3N2C(=O)C[C@H](C3)CC(=O)OC
InChI=1S/C19H25NO6/c1-23-15-5-4-12(7-16(15)24-2)6-14-11-26-18-9-13(10-19(22)25-3)8-17(21)20(14)18/h4-5,7,13-14,18H,6,8-11H2,1-3H3/t13-,14+,18-/m1/s1
KOZFLFLIXRVHCR-QWQRMKEZSA-N
CSID:10033246, http://www.chemspider.com/Chemical-Structure.10033246.html (accessed 13:32, Jul 1, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.67 (Adapted Stein & Brown method) Melting Pt (deg C): 202.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 1E-007 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): 177.5 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 342.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.637E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -12.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9300 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2823 (weeks-months) Biowin4 (Primary Survey Model) : 3.8338 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6094 Biowin6 (MITI Non-Linear Model): 0.2591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3237 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): 1.33E-005 Pa (1E-007 mm Hg) Log Koa (Koawin est ): 14.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.225 Octanol/air (Koa) model: 60.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.89 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.9184 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.958 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 238.3 Log Koc: 2.377 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec Kb Half-Life at pH 8: 1.231 years Kb Half-Life at pH 7: 12.311 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.618 (BCF = 4.147) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 5.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.184E+011 hours (9.101E+009 days) Half-Life from Model Lake : 2.383E+012 hours (9.928E+010 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 6.98e-007 1.92 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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