- 6 of 6 defined stereocentres
(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate
CN1[C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
STECJAGHUSJQJN-FWXGHANASA-N
CSID:10194106, http://www.chemspider.com/Chemical-Structure.10194106.html (accessed 11:34, Oct 2, 2023)
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) = 0.39 Log Kow (Exper. database match) = 0.98 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.27 (Adapted Stein & Brown method) Melting Pt (deg C): 151.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) MP (exp database): 200 deg C Subcooled liquid VP: 1.39E-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): 1.74e+004 log Kow used: 0.98 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+005 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41502 mg/L Wat Sol (Exper. database match) = 100000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.542E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (exp database) Log Kaw used: -13.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5662 Biowin2 (Non-Linear Model) : 0.6507 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5127 (weeks-months) Biowin4 (Primary Survey Model) : 3.4071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4140 Biowin6 (MITI Non-Linear Model): 0.0697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6281 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): 1.85E-005 Pa (1.39E-007 mm Hg) Log Koa (Koawin est ): 14.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.162 Octanol/air (Koa) model: 171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.854 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.7104 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.891 (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 : 2.518E-003 L/mol-sec Kb Half-Life at pH 8: 8.724 years Kb Half-Life at pH 7: 87.235 years Total Ka (acid-catalyzed) at 25 deg C : 1.309E-001 L/mol-sec Ka Half-Life at pH 7: 1.678 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.98 (expkow database) Volatilization from Water: Henry LC: 3.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.035E+012 hours (1.265E+011 days) Half-Life from Model Lake : 3.311E+013 hours (1.38E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.16e-007 4.3 1000 Water 40.9 900 1000 Soil 59.1 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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