2-Methyl-2-propanyl 4-{2-[3-(1H-pyrazol-5-yl)phenyl]ethyl}-1-piperazinecarboxylate
CC(C)(C)OC(=O)N1CCN(CC1)CCc2cccc(c2)c3ccn[nH]3
InChI=1S/C20H28N4O2/c1-20(2,3)26-19(25)24-13-11-23(12-14-24)10-8-16-5-4-6-17(15-16)18-7-9-21-22-18/h4-7,9,15H,8,10-14H2,1-3H3,(H,21,22)
NOOVMWIMGKURLH-UHFFFAOYSA-N
CSID:17929232, http://www.chemspider.com/Chemical-Structure.17929232.html (accessed 00:26, Apr 20, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.54 (Adapted Stein & Brown method) Melting Pt (deg C): 212.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-010 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 125.3 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.4 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 : 7.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.995E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -13.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3229 Biowin2 (Non-Linear Model) : 0.0120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8229 (months ) Biowin4 (Primary Survey Model) : 3.0171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2859 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9601 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): 3.55E-006 Pa (2.66E-008 mm Hg) Log Koa (Koawin est ): 16.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.846 Octanol/air (Koa) model: 1.08E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.5927 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.058E+004 Log Koc: 4.608 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 = 1.701 (BCF = 50.24) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 7.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+012 hours (6.301E+010 days) Half-Life from Model Lake : 1.65E+013 hours (6.874E+011 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 1.75e-007 1.35 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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