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- 1 of 1 defined stereocentres
(3S)-1-Methyl-3-piperidinyl 5-bromo-2-chlorobenzoate
CN1CCC[C@@H](C1)OC(=O)c2cc(ccc2Cl)Br
InChI=1S/C13H15BrClNO2/c1-16-6-2-3-10(8-16)18-13(17)11-7-9(14)4-5-12(11)15/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1
LQHFBHREJULCND-JTQLQIEISA-N
CSID:1794607, http://www.chemspider.com/Chemical-Structure.1794607.html (accessed 05:59, May 15, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.02 (Adapted Stein & Brown method) Melting Pt (deg C): 129.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-006 (Modified Grain method) Subcooled liquid VP: 6.83E-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): 40.85 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 381.54 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 : 5.24E-009 atm-m3/mole Group Method: 1.02E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.536E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -6.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2654 Biowin2 (Non-Linear Model) : 0.0279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0069 (months ) Biowin4 (Primary Survey Model) : 2.9899 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2708 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2757 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): 0.00911 Pa (6.83E-005 mm Hg) Log Koa (Koawin est ): 10.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000329 Octanol/air (Koa) model: 0.0083 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0118 Mackay model : 0.0257 Octanol/air (Koa) model: 0.399 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.5134 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.330 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3109 Log Koc: 3.493 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.617E-002 L/mol-sec Kb Half-Life at pH 8: 142.818 days Kb Half-Life at pH 7: 3.910 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.269 (BCF = 185.9) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.02E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.047E+006 hours (4.362E+004 days) Half-Life from Model Lake : 1.142E+007 hours (4.759E+005 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.00456 2.66 1000 Water 8.98 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 1.91 1.3e+004 0 Persistence Time: 2.77e+003 hr
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