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1-[(2S)-3-{[1-Benzyl-3-(ethoxycarbonyl)-2-methyl-1H-indol-5-yl]oxy}-2-hydroxypropyl]azepanium
O=C(OCC)c3c2cc(OC[C@@H](O)C[NH+]1CCCCCC1)ccc2n(c3C)Cc4ccccc4
InChI=1S/C28H36N2O4/c1-3-33-28(32)27-21(2)30(18-22-11-7-6-8-12-22)26-14-13-24(17-25(26)27)34-20-23(31)19-29-15-9-4-5-10-16-29/h6-8,11-14,17,23,31H,3-5,9-10,15-16,18-20H2,1-2H3/p+1/t23-/m0/s1
MRQMXKCLXVJFDF-QHCPKHFHSA-O
CSID:7791642, http://www.chemspider.com/Chemical-Structure.7791642.html (accessed 04:48, May 16, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.78 (Adapted Stein & Brown method) Melting Pt (deg C): 254.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-015 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 0.146 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1415 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 : 3.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.438E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -14.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9687 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1069 (months ) Biowin4 (Primary Survey Model) : 3.2613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2131 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5680 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): 4.41E-011 Pa (3.31E-013 mm Hg) Log Koa (Koawin est ): 20.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8E+004 Octanol/air (Koa) model: 9.48E+007 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 = 328.7014 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.429 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 : 3.856E+005 Log Koc: 5.586 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 = 3.090 (BCF = 1231) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 3.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.383E+013 hours (1.41E+012 days) Half-Life from Model Lake : 3.691E+014 hours (1.538E+013 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.000465 0.781 1000 Water 3.08 1.44e+003 1000 Soil 54.1 2.88e+003 1000 Sediment 42.9 1.3e+004 0 Persistence Time: 4.73e+003 hr
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