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Ethyl 4-{[2-(benzoylamino)-4,5-dimethyl-3-thienyl]methyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)Cc2c(c(sc2NC(=O)c3ccccc3)C)C
InChI=1S/C21H27N3O3S/c1-4-27-21(26)24-12-10-23(11-13-24)14-18-15(2)16(3)28-20(18)22-19(25)17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3,(H,22,25)
YJRKXIICCRGHGA-UHFFFAOYSA-N
CSID:996597, http://www.chemspider.com/Chemical-Structure.996597.html (accessed 04:21, Apr 26, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.06 (Adapted Stein & Brown method) Melting Pt (deg C): 241.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-012 (Modified Grain method) Subcooled liquid VP: 7.12E-010 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): 1.805 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.668 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 : 1.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.454E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -13.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8782 Biowin2 (Non-Linear Model) : 0.8504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8284 (months ) Biowin4 (Primary Survey Model) : 3.2473 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2870 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3501 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): 9.49E-008 Pa (7.12E-010 mm Hg) Log Koa (Koawin est ): 17.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.6 Octanol/air (Koa) model: 2.51E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 320.9090 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.998 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.491E+004 Log Koc: 4.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.203 (BCF = 159.7) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.321E+011 hours (3.467E+010 days) Half-Life from Model Lake : 9.077E+012 hours (3.782E+011 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 1.34e-005 0.8 1000 Water 8.79 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.49 1.3e+004 0 Persistence Time: 2.88e+003 hr
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