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1-(3-{[3-(Ethoxycarbonyl)-2-methyl-1-(4-methylphenyl)-1H-indol-5-yl]oxy}-2-hydroxypropyl)piperidinium
CCOC(=O)c1c(n(c2c1cc(cc2)OCC(C[NH+]3CCCCC3)O)c4ccc(cc4)C)C
InChI=1S/C27H34N2O4/c1-4-32-27(31)26-20(3)29(21-10-8-19(2)9-11-21)25-13-12-23(16-24(25)26)33-18-22(30)17-28-14-6-5-7-15-28/h8-13,16,22,30H,4-7,14-15,17-18H2,1-3H3/p+1
YEPHLCZVBLQZGX-UHFFFAOYSA-O
CSID:3582800, http://www.chemspider.com/Chemical-Structure.3582800.html (accessed 23:43, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.15 (Adapted Stein & Brown method) Melting Pt (deg C): 251.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-015 (Modified Grain method) Subcooled liquid VP: 4.98E-013 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): 0.4211 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4359 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 : 6.54E-020 atm-m3/mole Group Method: 4.45E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.408E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -17.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9019 Biowin2 (Non-Linear Model) : 0.9520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0410 (months ) Biowin4 (Primary Survey Model) : 3.2081 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3240 Biowin6 (MITI Non-Linear Model): 0.0628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9352 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): 6.64E-011 Pa (4.98E-013 mm Hg) Log Koa (Koawin est ): 22.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E+004 Octanol/air (Koa) model: 1.96E+010 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 = 325.7977 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.638 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 : 1.874E+005 Log Koc: 5.273 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 = 2.755 (BCF = 569.2) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 4.45E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.793E+014 hours (1.164E+013 days) Half-Life from Model Lake : 3.047E+015 hours (1.269E+014 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 4.6e-005 0.788 1000 Water 4.78 1.44e+003 1000 Soil 65.9 2.88e+003 1000 Sediment 29.3 1.3e+004 0 Persistence Time: 3.98e+003 hr
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