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4-[4-(1-Ethyl-1,2,3,6-tetrahydro-4-pyridinyl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine
CCN1CCC(=CC1)C2=CNC(=C2C3=CC=NC=C3)C4=CC=C(C=C4)F
InChI=1S/C22H22FN3/c1-2-26-13-9-16(10-14-26)20-15-25-22(18-3-5-19(23)6-4-18)21(20)17-7-11-24-12-8-17/h3-9,11-12,15,25H,2,10,13-14H2,1H3
JTNDMLYOUULPRI-UHFFFAOYSA-N
CSID:7974118, http://www.chemspider.com/Chemical-Structure.7974118.html (accessed 00:34, Jul 6, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.47 (Adapted Stein & Brown method) Melting Pt (deg C): 213.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-010 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 4.577 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.497E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -11.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5877 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5555 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0532 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2333 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9437 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): 3.36E-006 Pa (2.52E-008 mm Hg) Log Koa (Koawin est ): 16.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.893 Octanol/air (Koa) model: 1.49E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.1687 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.083E+007 Log Koc: 7.035 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 = 3.046 (BCF = 1112) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 2.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.65E+010 hours (1.521E+009 days) Half-Life from Model Lake : 3.982E+011 hours (1.659E+010 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 2.24e-006 0.242 1000 Water 3.11 4.32e+003 1000 Soil 85.6 8.64e+003 1000 Sediment 11.3 3.89e+004 0 Persistence Time: 9.17e+003 hr
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