4-{2-(4-Fluorophenyl)-4-[1-(2-phenylethyl)-1,2,3,6-tetrahydro-4-pyridinyl]-1H-pyrrol-3-yl}pyridine
c1ccc(cc1)CCN2CCC(=CC2)c3c[nH]c(c3c4ccncc4)c5ccc(cc5)F
InChI=1S/C28H26FN3/c29-25-8-6-24(7-9-25)28-27(23-10-15-30-16-11-23)26(20-31-28)22-13-18-32(19-14-22)17-12-21-4-2-1-3-5-21/h1-11,13,15-16,20,31H,12,14,17-19H2
XLEONXLSQBBRAN-UHFFFAOYSA-N
CSID:8085850, http://www.chemspider.com/Chemical-Structure.8085850.html (accessed 21:38, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.62 (Adapted Stein & Brown method) Melting Pt (deg C): 252.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-013 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 0.08399 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.855E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -13.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4411 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3345 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8798 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4747 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2449 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): 2.33E-008 Pa (1.75E-010 mm Hg) Log Koa (Koawin est ): 19.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 5.57E+006 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 = 238.9931 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.356E+008 Log Koc: 8.639 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 = 4.190 (BCF = 1.548e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 2.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5E+011 hours (2.083E+010 days) Half-Life from Model Lake : 5.454E+012 hours (2.273E+011 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 2.02e-005 0.241 1000 Water 0.894 4.32e+003 1000 Soil 56.4 8.64e+003 1000 Sediment 42.7 3.89e+004 0 Persistence Time: 1.38e+004 hr
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