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Methyl 5-bromo-3-{[2-(4-cyclohexyl-1-piperazinyl)propanoyl]amino}-1H-indole-2-carboxylate
CC(C(=O)Nc1c2cc(ccc2[nH]c1C(=O)OC)Br)N3CCN(CC3)C4CCCCC4
InChI=1S/C23H31BrN4O3/c1-15(27-10-12-28(13-11-27)17-6-4-3-5-7-17)22(29)26-20-18-14-16(24)8-9-19(18)25-21(20)23(30)31-2/h8-9,14-15,17,25H,3-7,10-13H2,1-2H3,(H,26,29)
AYLOKHVPAXGQAA-UHFFFAOYSA-N
CSID:573937, http://www.chemspider.com/Chemical-Structure.573937.html (accessed 16:03, May 2, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.27 (Adapted Stein & Brown method) Melting Pt (deg C): 273.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-014 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.4951 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1506.8 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 : 1.81E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.847E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -18.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3771 Biowin2 (Non-Linear Model) : 0.0348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5536 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8436 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1176 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3616 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): 1.59E-009 Pa (1.19E-011 mm Hg) Log Koa (Koawin est ): 21.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+003 Octanol/air (Koa) model: 1.91E+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 = 255.2025 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 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 : 1.052E+005 Log Koc: 5.022 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 = 2.199 (BCF = 158.1) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 1.81E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.171E+016 hours (2.988E+015 days) Half-Life from Model Lake : 7.823E+017 hours (3.259E+016 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 4.51e-009 1.01 1000 Water 4.34 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.972 3.89e+004 0 Persistence Time: 7.9e+003 hr
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