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Methyl 5-chloro-3-({[4-(4-chlorophenyl)-1-piperazinyl]acetyl}amino)-1H-indole-2-carboxylate
COC(=O)c1c(c2cc(ccc2[nH]1)Cl)NC(=O)CN3CCN(CC3)c4ccc(cc4)Cl
InChI=1S/C22H22Cl2N4O3/c1-31-22(30)21-20(17-12-15(24)4-7-18(17)25-21)26-19(29)13-27-8-10-28(11-9-27)16-5-2-14(23)3-6-16/h2-7,12,25H,8-11,13H2,1H3,(H,26,29)
XZJPOUAOIOMTJU-UHFFFAOYSA-N
CSID:1474115, http://www.chemspider.com/Chemical-Structure.1474115.html (accessed 06:24, Jun 1, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.72 (Adapted Stein & Brown method) Melting Pt (deg C): 278.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-015 (Modified Grain method) Subcooled liquid VP: 5.92E-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): 1.046 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.415E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -18.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.615 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1369 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3428 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7098 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1611 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7158 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): 7.89E-010 Pa (5.92E-012 mm Hg) Log Koa (Koawin est ): 21.615 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.8E+003 Octanol/air (Koa) model: 1.01E+009 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 = 192.2144 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 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 : 1.12E+005 Log Koc: 5.049 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.079 (BCF = 119.8) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.42E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.197E+016 hours (2.165E+015 days) Half-Life from Model Lake : 5.669E+017 hours (2.362E+016 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 1.27e-008 1.34 1000 Water 4.58 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.677 3.89e+004 0 Persistence Time: 7.73e+003 hr
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