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2-(1-{2-[(Methylsulfonyl)amino]ethyl}-3-piperidinyl)ethyl 4-amino-5-chloro-2-methoxybenzoate
Clc1cc(c(OC)cc1N)C(=O)OCCC2CCCN(CCNS(=O)(=O)C)C2
InChI=1S/C18H28ClN3O5S/c1-26-17-11-16(20)15(19)10-14(17)18(23)27-9-5-13-4-3-7-22(12-13)8-6-21-28(2,24)25/h10-11,13,21H,3-9,12,20H2,1-2H3
UNXLFHPBKJCMHN-UHFFFAOYSA-N
CSID:8335521, http://www.chemspider.com/Chemical-Structure.8335521.html (accessed 15:18, May 19, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.86 (Adapted Stein & Brown method) Melting Pt (deg C): 234.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-009 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): 125.1 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2159.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.117E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -14.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2256 Biowin2 (Non-Linear Model) : 0.0488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7259 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9660 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0300 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2556 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): 2.2E-007 Pa (1.65E-009 mm Hg) Log Koa (Koawin est ): 17.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 5.38E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.3659 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3250 Log Koc: 3.512 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.218E-002 L/mol-sec Kb Half-Life at pH 8: 1.803 years Kb Half-Life at pH 7: 18.030 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.270 (BCF = 18.62) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 4.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.011E+013 hours (1.255E+012 days) Half-Life from Model Lake : 3.285E+014 hours (1.369E+013 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 9.38e-008 1.1 1000 Water 11.3 4.32e+003 1000 Soil 88.6 8.64e+003 1000 Sediment 0.115 3.89e+004 0 Persistence Time: 4.94e+003 hr
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