Ethyl 6-bromo-5-hydroxy-1-phenyl-2-(1-piperidinylmethyl)-1H-indole-3-carboxylate
CCOC(=O)c1c2cc(c(cc2n(c1CN3CCCCC3)c4ccccc4)Br)O
InChI=1S/C23H25BrN2O3/c1-2-29-23(28)22-17-13-21(27)18(24)14-19(17)26(16-9-5-3-6-10-16)20(22)15-25-11-7-4-8-12-25/h3,5-6,9-10,13-14,27H,2,4,7-8,11-12,15H2,1H3
FKAVNQSRRWODIF-UHFFFAOYSA-N
CSID:890609, http://www.chemspider.com/Chemical-Structure.890609.html (accessed 08:42, Mar 28, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.52 (Adapted Stein & Brown method) Melting Pt (deg C): 239.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-013 (Modified Grain method) Subcooled liquid VP: 9.09E-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): 1.504 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.288 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.749E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -16.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6323 Biowin2 (Non-Linear Model) : 0.3544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0162 (months ) Biowin4 (Primary Survey Model) : 3.0199 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0083 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0970 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): 1.21E-008 Pa (9.09E-011 mm Hg) Log Koa (Koawin est ): 21.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 248 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 = 211.0112 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.737E+006 Log Koc: 6.437 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 = 3.391 (BCF = 2461) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 6.44E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.944E+015 hours (8.101E+013 days) Half-Life from Model Lake : 2.121E+016 hours (8.838E+014 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 3.47e-008 1.22 1000 Water 4.86 1.44e+003 1000 Soil 66.6 2.88e+003 1000 Sediment 28.6 1.3e+004 0 Persistence Time: 3.95e+003 hr
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