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2-Methyl-2-propanyl 4-[(4-cyanophenyl)amino]-1-piperidinecarboxylate
N#Cc1ccc(cc1)NC2CCN(CC2)C(=O)OC(C)(C)C
InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-15(9-11-20)19-14-6-4-13(12-18)5-7-14/h4-7,15,19H,8-11H2,1-3H3
RMIWINONAYEREJ-UHFFFAOYSA-N
CSID:13282525, http://www.chemspider.com/Chemical-Structure.13282525.html (accessed 04:25, May 13, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.32 (Adapted Stein & Brown method) Melting Pt (deg C): 155.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-007 (Modified Grain method) Subcooled liquid VP: 6.53E-006 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): 3.039 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.928E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -10.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5729 Biowin2 (Non-Linear Model) : 0.6796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0570 (months ) Biowin4 (Primary Survey Model) : 3.2795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1209 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8370 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): 0.000871 Pa (6.53E-006 mm Hg) Log Koa (Koawin est ): 14.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00345 Octanol/air (Koa) model: 188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.216 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.0882 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.210 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1741 Log Koc: 3.241 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 = 2.305 (BCF = 202) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 2.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.018E+009 hours (1.674E+008 days) Half-Life from Model Lake : 4.383E+010 hours (1.826E+009 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 1.37e-006 4.42 1000 Water 8.62 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.91e+003 hr
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