- 4 of 4 defined stereocentres
Methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1c3ccc(c(c3)Cl)Cl
InChI=1S/C15H17Cl2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/t9-,10+,13+,14-/m0/s1
JFUNLJPTPCQLIR-PJQZNRQZSA-N
CSID:112783, http://www.chemspider.com/Chemical-Structure.112783.html (accessed 07:40, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.16 (Adapted Stein & Brown method) Melting Pt (deg C): 141.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-006 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 42.9 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.728 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 : 1.41E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.291E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -7.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6158 Biowin2 (Non-Linear Model) : 0.5701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1814 (months ) Biowin4 (Primary Survey Model) : 3.2674 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2785 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3082 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): 0.00268 Pa (2.01E-005 mm Hg) Log Koa (Koawin est ): 11.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00112 Octanol/air (Koa) model: 0.0388 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0389 Mackay model : 0.0822 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.1729 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.475E+004 Log Koc: 4.169 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 = 2.349 (BCF = 223.2) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.41E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.36E+005 hours (3.067E+004 days) Half-Life from Model Lake : 8.03E+006 hours (3.346E+005 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.00656 5.22 1000 Water 8.77 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.39 1.3e+004 0 Persistence Time: 2.82e+003 hr
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