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Methyl 4-{[4-({[(2-isopropyl-1H-benzimidazol-4-yl)carbonyl]amino}methyl)-1-piperidinyl]methyl}-1-piperidinecarboxylate
CC(C)c1[nH]c2cccc(c2n1)C(=O)NCC3CCN(CC3)CC4CCN(CC4)C(=O)OC
InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)
MZOITCJKGUIQEI-UHFFFAOYSA-N
CSID:10135539, http://www.chemspider.com/Chemical-Structure.10135539.html (accessed 20:41, Apr 24, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.39 (Adapted Stein & Brown method) Melting Pt (deg C): 303.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-016 (Modified Grain method) Subcooled liquid VP: 2.22E-013 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): 0.3574 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.835E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -15.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6697 Biowin2 (Non-Linear Model) : 0.1969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7618 (months ) Biowin4 (Primary Survey Model) : 3.2329 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3473 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2422 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): 2.96E-011 Pa (2.22E-013 mm Hg) Log Koa (Koawin est ): 20.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+005 Octanol/air (Koa) model: 3.87E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.6996 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.458E+005 Log Koc: 5.164 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 = 2.532 (BCF = 340.5) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 2.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.08E+014 hours (2.117E+013 days) Half-Life from Model Lake : 5.542E+015 hours (2.309E+014 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.000104 1.41 1000 Water 8.23 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 4 1.3e+004 0 Persistence Time: 2.97e+003 hr
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