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Ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)(3-pyridinyl)methyl]-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)C(c2cccnc2)c3c4c(sc3NC(=O)C)CCCC4
InChI=1S/C24H31N3O3S/c1-3-30-24(29)17-10-13-27(14-11-17)22(18-7-6-12-25-15-18)21-19-8-4-5-9-20(19)31-23(21)26-16(2)28/h6-7,12,15,17,22H,3-5,8-11,13-14H2,1-2H3,(H,26,28)
WTPQRRJWDXJHDV-UHFFFAOYSA-N
CSID:3316553, http://www.chemspider.com/Chemical-Structure.3316553.html (accessed 01:52, May 15, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.39 (Adapted Stein & Brown method) Melting Pt (deg C): 257.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-013 (Modified Grain method) Subcooled liquid VP: 9.16E-011 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): 5.84 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 155.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.627E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -16.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6712 Biowin2 (Non-Linear Model) : 0.6904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6906 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2012 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1568 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3997 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): 1.22E-008 Pa (9.16E-011 mm Hg) Log Koa (Koawin est ): 21.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 246 Octanol/air (Koa) model: 2.52E+008 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 = 316.0334 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.368 Min 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 : 2.354E+005 Log Koc: 5.372 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.690 (BCF = 489.8) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 5.98E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.057E+015 hours (8.573E+013 days) Half-Life from Model Lake : 2.244E+016 hours (9.352E+014 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 1.64e-008 0.812 1000 Water 3.68 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.38 3.89e+004 0 Persistence Time: 8.47e+003 hr
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