Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (1S,2R,3S,5S)-3-[(4-fluorobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CN1[C@H]2CC[C@H]1[C@H]([C@H](C2)OC(=O)c3ccc(cc3)F)C(=O)OC
InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14-,15+/m0/s1
JRPRINGETIYVSV-ZQDZILKHSA-N
CSID:112124, http://www.chemspider.com/Chemical-Structure.112124.html (accessed 13:51, May 11, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.95 (Adapted Stein & Brown method) Melting Pt (deg C): 95.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-005 (Modified Grain method) Subcooled liquid VP: 7.65E-005 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): 886.4 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 927.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.537E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -8.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0723 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1077 (months ) Biowin4 (Primary Survey Model) : 3.5675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5188 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6382 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): 0.0102 Pa (7.65E-005 mm Hg) Log Koa (Koawin est ): 11.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000294 Octanol/air (Koa) model: 0.0367 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.023 Octanol/air (Koa) model: 0.746 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.4751 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.400 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3060 Log Koc: 3.486 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.362E-003 L/mol-sec Kb Half-Life at pH 8: 4.096 years Kb Half-Life at pH 7: 40.963 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.125 (BCF = 13.33) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 3.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.74E+007 hours (1.142E+006 days) Half-Life from Model Lake : 2.989E+008 hours (1.246E+007 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.000234 4.8 1000 Water 16.4 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 2.25e+003 hr
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