Ethyl N-{[4-(4-isopropoxybenzyl)-1-piperazinyl]carbonyl}-beta-alaninate
CCOC(=O)CCNC(=O)N1CCN(CC1)Cc2ccc(cc2)OC(C)C
InChI=1S/C20H31N3O4/c1-4-26-19(24)9-10-21-20(25)23-13-11-22(12-14-23)15-17-5-7-18(8-6-17)27-16(2)3/h5-8,16H,4,9-15H2,1-3H3,(H,21,25)
GZIBVHIMCVDKBD-UHFFFAOYSA-N
CSID:12921771, http://www.chemspider.com/Chemical-Structure.12921771.html (accessed 12:50, Mar 28, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.37 (Adapted Stein & Brown method) Melting Pt (deg C): 210.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-010 (Modified Grain method) Subcooled liquid VP: 3.39E-008 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): 38.14 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 473.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.675E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -14.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6687 Biowin2 (Non-Linear Model) : 0.8524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1923 (months ) Biowin4 (Primary Survey Model) : 3.3212 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1981 Biowin6 (MITI Non-Linear Model): 0.0525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0846 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): 4.52E-006 Pa (3.39E-008 mm Hg) Log Koa (Koawin est ): 17.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.664 Octanol/air (Koa) model: 3.72E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.5698 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7984 Log Koc: 3.902 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.821E-002 L/mol-sec Kb Half-Life at pH 8: 137.810 days Kb Half-Life at pH 7: 3.773 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.142 (BCF = 13.88) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 3.96E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.873E+013 hours (1.197E+012 days) Half-Life from Model Lake : 3.134E+014 hours (1.306E+013 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 8.89e-009 1.68 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
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