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2-Methyl-2-propanyl 4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-1H-imidazol-4-yl)carbonyl]-1-piperidinecarboxylate
O=C(OC(C)(C)C)N2CCC(C(=O)c1ncn(C(=O)OC(C)(C)C)c1)CC2
InChI=1S/C19H29N3O5/c1-18(2,3)26-16(24)21-9-7-13(8-10-21)15(23)14-11-22(12-20-14)17(25)27-19(4,5)6/h11-13H,7-10H2,1-6H3
FPIFWACOAYGZQP-UHFFFAOYSA-N
CSID:9512897, http://www.chemspider.com/Chemical-Structure.9512897.html (accessed 17:59, May 16, 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): 462.80 (Adapted Stein & Brown method) Melting Pt (deg C): 180.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.69E-009 (Modified Grain method) Subcooled liquid VP: 2.36E-007 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): 8.893 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2088.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.195E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -11.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2854 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8672 (months ) Biowin4 (Primary Survey Model) : 3.1648 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0970 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3332 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): 3.15E-005 Pa (2.36E-007 mm Hg) Log Koa (Koawin est ): 14.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0953 Octanol/air (Koa) model: 49.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.775 Mackay model : 0.884 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9153 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 321.2 Log Koc: 2.507 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.862 (BCF = 7.272) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.173E+009 hours (2.989E+008 days) Half-Life from Model Lake : 7.825E+010 hours (3.26E+009 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 4.45e-006 3.96 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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