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Ethyl 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl}-1-benzofuran-2-carboxylate
N#Cc1ccc2c(c1)c(cn2)CCCCN5CCN(c4cc3c(oc(c3)C(=O)OCC)cc4)CC5
InChI=1S/C28H30N4O3/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25/h6-9,15-17,19,30H,2-5,10-14H2,1H3
NEAYFBXORWZSFT-UHFFFAOYSA-N
CSID:9424772, http://www.chemspider.com/Chemical-Structure.9424772.html (accessed 17:12, Jul 5, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.44 (Adapted Stein & Brown method) Melting Pt (deg C): 278.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-014 (Modified Grain method) Subcooled liquid VP: 6.4E-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): 0.01824 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12393 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 : 6.22E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.496E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -15.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6488 Biowin2 (Non-Linear Model) : 0.7652 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6326 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6880 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1551 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4827 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): 8.53E-010 Pa (6.4E-012 mm Hg) Log Koa (Koawin est ): 20.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+003 Octanol/air (Koa) model: 1.43E+008 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 = 277.6720 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.735 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 : 1.215E+007 Log Koc: 7.085 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.281 (BCF = 1908) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 6.22E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.042E+014 hours (8.508E+012 days) Half-Life from Model Lake : 2.228E+015 hours (9.281E+013 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 2.33e-006 0.924 1000 Water 2.6 4.32e+003 1000 Soil 79.1 8.64e+003 1000 Sediment 18.3 3.89e+004 0 Persistence Time: 9.94e+003 hr
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