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Isopropyl 5-carbamoyl-4-methyl-2-({[3-methyl-4-(4-methylphenyl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate
Cc1ccc(cc1)N2CCN(CC2C)CC(=O)Nc3c(c(c(s3)C(=O)N)C)C(=O)OC(C)C
InChI=1S/C24H32N4O4S/c1-14(2)32-24(31)20-17(5)21(22(25)30)33-23(20)26-19(29)13-27-10-11-28(16(4)12-27)18-8-6-15(3)7-9-18/h6-9,14,16H,10-13H2,1-5H3,(H2,25,30)(H,26,29)
KWKLQDSRAMVHGX-UHFFFAOYSA-N
CSID:12805014, http://www.chemspider.com/Chemical-Structure.12805014.html (accessed 00:36, May 10, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.36 (Adapted Stein & Brown method) Melting Pt (deg C): 299.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-016 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 1.818 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 166.15 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 : 2.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.139E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -16.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8158 Biowin2 (Non-Linear Model) : 0.9219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5273 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0791 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1020 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): 5.16E-011 Pa (3.87E-013 mm Hg) Log Koa (Koawin est ): 20.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81E+004 Octanol/air (Koa) model: 3.86E+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 = 332.6362 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.152 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 : 1.512E+004 Log Koc: 4.180 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.798 (BCF = 62.79) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 2.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.714E+015 hours (1.964E+014 days) Half-Life from Model Lake : 5.143E+016 hours (2.143E+015 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 2.69e-006 0.772 1000 Water 5.61 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.297 3.89e+004 0 Persistence Time: 7.11e+003 hr
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