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1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl]ethyl}-3,4-dihydro-1H-isochromene-6-carboxamide
C1CN(CC=C1C2=CNC3=C2C=CC(=C3)F)CCC4C5=C(CCO4)C=C(C=C5)C(=O)N
InChI=1S/C25H26FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-5,13-15,24,28H,6-12H2,(H2,27,30)
AYGLZYIWAZBQDC-UHFFFAOYSA-N
CSID:7977949, http://www.chemspider.com/Chemical-Structure.7977949.html (accessed 01:06, Apr 30, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.64 (Adapted Stein & Brown method) Melting Pt (deg C): 268.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-014 (Modified Grain method) Subcooled liquid VP: 2.4E-011 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): 0.5525 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.145E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -17.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5500 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4727 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0951 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2992 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3222 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): 3.2E-009 Pa (2.4E-011 mm Hg) Log Koa (Koawin est ): 21.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 937 Octanol/air (Koa) model: 1.1E+009 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 = 311.6299 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.712 Min 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 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 : 6.383E+005 Log Koc: 5.805 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 = 2.566 (BCF = 368.2) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 9.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.265E+016 hours (5.271E+014 days) Half-Life from Model Lake : 1.38E+017 hours (5.75E+015 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 1.07e-008 0.225 1000 Water 3.82 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.06 3.89e+004 0 Persistence Time: 8.32e+003 hr
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