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3-[({6-[5-(Benzyloxy)-1H-indol-1-yl]hexyl}oxy)carbonyl]-1-methylpyridinium
C[N+]1=CC=CC(=C1)C(=O)OCCCCCCN2C=CC3=C2C=CC(=C3)OCC4=CC=CC=C4
InChI=1S/C28H31N2O3/c1-29-16-9-12-25(21-29)28(31)32-19-8-3-2-7-17-30-18-15-24-20-26(13-14-27(24)30)33-22-23-10-5-4-6-11-23/h4-6,9-16,18,20-21H,2-3,7-8,17,19,22H2,1H3/q+1
LLWDRATYRVRDAK-UHFFFAOYSA-N
CSID:8065301, http://www.chemspider.com/Chemical-Structure.8065301.html (accessed 19:51, May 21, 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.42 (Adapted Stein & Brown method) Melting Pt (deg C): 242.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-012 (Modified Grain method) Subcooled liquid VP: 6.57E-010 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): 0.00116 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0058143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.469E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -9.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9706 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3230 (weeks-months) Biowin4 (Primary Survey Model) : 3.5187 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2877 Biowin6 (MITI Non-Linear Model): 0.0865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1371 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): 8.76E-008 Pa (6.57E-010 mm Hg) Log Koa (Koawin est ): 16.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.2 Octanol/air (Koa) model: 1.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.4372 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.897E+007 Log Koc: 7.278 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.535 (BCF = 3.427e+004) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 4.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.517E+008 hours (1.049E+007 days) Half-Life from Model Lake : 2.745E+009 hours (1.144E+008 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0116 1.17 1000 Water 1.94 900 1000 Soil 32.9 1.8e+003 1000 Sediment 65.1 8.1e+003 0 Persistence Time: 3.33e+003 hr
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