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4-Carbamoyl-1-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]piperidinium
O=C(N)C1CC[NH+](CC1)CC(=O)c3c2cc(F)ccc2nc3
InChI=1S/C16H18FN3O2/c17-11-1-2-14-12(7-11)13(8-19-14)15(21)9-20-5-3-10(4-6-20)16(18)22/h1-2,7-8,10,19H,3-6,9H2,(H2,18,22)/p+1
LHGMBZUSVKNAQF-UHFFFAOYSA-O
CSID:5328104, http://www.chemspider.com/Chemical-Structure.5328104.html (accessed 14:07, Jun 29, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.68 (Adapted Stein & Brown method) Melting Pt (deg C): 212.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-010 (Modified Grain method) Subcooled liquid VP: 2.64E-008 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): 1117 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5705e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.433E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -15.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1951 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7904 (months ) Biowin4 (Primary Survey Model) : 3.3188 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1603 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9949 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): 3.52E-006 Pa (2.64E-008 mm Hg) Log Koa (Koawin est ): 17.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.852 Octanol/air (Koa) model: 3.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.1161 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.759 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6268 Log Koc: 3.797 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.619 (BCF = 0.2405) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 2.92E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.492E+014 hours (1.455E+013 days) Half-Life from Model Lake : 3.81E+015 hours (1.587E+014 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.42e-009 1.52 1000 Water 40.4 1.44e+003 1000 Soil 59.5 2.88e+003 1000 Sediment 0.0911 1.3e+004 0 Persistence Time: 1.35e+003 hr
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