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Ethyl 1-(2-{[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)c4ccc(cc4)C
InChI=1S/C26H32N2O4S/c1-3-32-26(31)19-12-14-28(15-13-19)16-22(29)27-25-23(20-6-4-5-7-21(20)33-25)24(30)18-10-8-17(2)9-11-18/h8-11,19H,3-7,12-16H2,1-2H3,(H,27,29)
GSECQLPNDVMMMV-UHFFFAOYSA-N
CSID:1192119, http://www.chemspider.com/Chemical-Structure.1192119.html (accessed 04:58, Jun 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.22 (Adapted Stein & Brown method) Melting Pt (deg C): 274.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-014 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.02234 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4353 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 : 4.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.217E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -14.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8744 Biowin2 (Non-Linear Model) : 0.8985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7478 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0902 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0143 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7320 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): 1.4E-009 Pa (1.05E-011 mm Hg) Log Koa (Koawin est ): 20.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+003 Octanol/air (Koa) model: 4.78E+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 = 276.6564 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.836 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 : 3.894E+004 Log Koc: 4.590 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 = 2.703 (BCF = 505.1) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 4.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.114E+013 hours (1.298E+012 days) Half-Life from Model Lake : 3.397E+014 hours (1.415E+013 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 8.09e-006 0.928 1000 Water 1.95 4.32e+003 1000 Soil 70.6 8.64e+003 1000 Sediment 27.4 3.89e+004 0 Persistence Time: 1.11e+004 hr
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