Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (1R,2S,3R,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Clc1ccc(cc1)[C@@H]2C[C@H]3N(C)[C@@H]([C@H]2C(=O)OC)CC3
InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14+,15-/m0/s1
ZEOHVQFWFVMPGM-XQLPTFJDSA-N
CSID:8741077, http://www.chemspider.com/Chemical-Structure.8741077.html (accessed 05:41, Jun 13, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.31 (Adapted Stein & Brown method) Melting Pt (deg C): 122.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-006 (Modified Grain method) Subcooled liquid VP: 7.5E-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): 132.4 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.54 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 : 4.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.339E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -6.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4488 Biowin2 (Non-Linear Model) : 0.3219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1539 (months ) Biowin4 (Primary Survey Model) : 3.1310 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2236 Biowin6 (MITI Non-Linear Model): 0.0303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3331 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): 0.01 Pa (7.5E-005 mm Hg) Log Koa (Koawin est ): 10.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0003 Octanol/air (Koa) model: 0.00488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0107 Mackay model : 0.0234 Octanol/air (Koa) model: 0.281 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.1382 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.510 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.131E+004 Log Koc: 4.054 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec Kb Half-Life at pH 8: 6980.589 years Kb Half-Life at pH 7: 6.981E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.015 (BCF = 103.5) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 4.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.407E+005 hours (1.003E+004 days) Half-Life from Model Lake : 2.626E+006 hours (1.094E+005 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.0176 5.02 1000 Water 9.81 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.911 1.3e+004 0 Persistence Time: 2.58e+003 hr
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