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Ethyl 6-bromo-5-methoxy-1-phenyl-2-(1-pyrrolidinylmethyl)-1H-indole-3-carboxylate
CCOC(=O)c1c2cc(c(cc2n(c1CN3CCCC3)c4ccccc4)Br)OC
InChI=1S/C23H25BrN2O3/c1-3-29-23(27)22-17-13-21(28-2)18(24)14-19(17)26(16-9-5-4-6-10-16)20(22)15-25-11-7-8-12-25/h4-6,9-10,13-14H,3,7-8,11-12,15H2,1-2H3
VYUQRLYKYWEPHX-UHFFFAOYSA-N
CSID:357032, http://www.chemspider.com/Chemical-Structure.357032.html (accessed 04:43, May 8, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.67 (Adapted Stein & Brown method) Melting Pt (deg C): 228.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-011 (Modified Grain method) Subcooled liquid VP: 3.82E-009 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): 0.3447 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36481 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 : 2.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.382E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -13.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6484 Biowin2 (Non-Linear Model) : 0.6770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9017 (months ) Biowin4 (Primary Survey Model) : 3.0573 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1033 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9593 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): 5.09E-007 Pa (3.82E-009 mm Hg) Log Koa (Koawin est ): 19.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89 Octanol/air (Koa) model: 5.22E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.0681 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.521E+005 Log Koc: 5.814 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 = 3.445 (BCF = 2786) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 2.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.537E+012 hours (1.89E+011 days) Half-Life from Model Lake : 4.949E+013 hours (2.062E+012 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 3.24e-007 1.34 1000 Water 4.56 1.44e+003 1000 Soil 64.6 2.88e+003 1000 Sediment 30.9 1.3e+004 0 Persistence Time: 4.07e+003 hr
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