N-{[3-Chloro-4-(4-isobutyryl-1-piperazinyl)phenyl]carbamothioyl}-4-methoxybenzamide
O=C(c1ccc(OC)cc1)NC(=S)Nc2cc(Cl)c(cc2)N3CCN(C(=O)C(C)C)CC3 CopyCopied
InChI=1S/C23H27ClN4O3S/c1-15(2)22(30)28-12-10-27(11-13-28)20-9-6-17(14-19(20)24)25-23(32)26-21(29)16-4-7-18(31-3)8-5-16/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29,32) CopyCopied
WMUBAJKNAIYFPC-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.99 (Adapted Stein & Brown method) Melting Pt (deg C): 285.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-015 (Modified Grain method) Subcooled liquid VP: 2.48E-012 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): 0.2025 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022277 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.969E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -14.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8961 Biowin2 (Non-Linear Model) : 0.9127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4673 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1176 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7193 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): 3.31E-010 Pa (2.48E-012 mm Hg) Log Koa (Koawin est ): 19.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+003 Octanol/air (Koa) model: 2.82E+006 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 = 144.3402 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.889 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 : 5232 Log Koc: 3.719 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.643 (BCF = 440) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 4.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.738E+013 hours (1.141E+012 days) Half-Life from Model Lake : 2.987E+014 hours (1.245E+013 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 5.57e-005 1.78 1000 Water 3.74 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 3.84 3.89e+004 0 Persistence Time: 8.39e+003 hr
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