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Ethyl 4-{N-ethyl-N-[(4-methoxyphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate
CCN(CC(=O)N1CCN(CC1)C(=O)OCC)S(=O)(=O)c2ccc(cc2)OC
InChI=1S/C18H27N3O6S/c1-4-21(28(24,25)16-8-6-15(26-3)7-9-16)14-17(22)19-10-12-20(13-11-19)18(23)27-5-2/h6-9H,4-5,10-14H2,1-3H3
JHSQTOKDAXHEDK-UHFFFAOYSA-N
CSID:2264338, http://www.chemspider.com/Chemical-Structure.2264338.html (accessed 07:20, May 29, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.20 (Adapted Stein & Brown method) Melting Pt (deg C): 228.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-011 (Modified Grain method) Subcooled liquid VP: 3.7E-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): 631.8 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1291.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.075E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -12.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9723 Biowin2 (Non-Linear Model) : 0.9563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1264 (months ) Biowin4 (Primary Survey Model) : 3.7273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0216 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5763 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): 4.93E-007 Pa (3.7E-009 mm Hg) Log Koa (Koawin est ): 13.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08 Octanol/air (Koa) model: 4.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7983 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3849 Log Koc: 3.585 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 7.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.598E+011 hours (6.659E+009 days) Half-Life from Model Lake : 1.743E+012 hours (7.264E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3e-005 3.68 1000 Water 46.1 1.44e+003 1000 Soil 53.8 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.23e+003 hr
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