N-[3-(3,5-Dimethyl-1-piperidinyl)propyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
CC1CC(CN(C1)CCCNC(=O)C2c3ccccc3C(=O)N(C2c4ccc(cc4)F)CCOC)C
InChI=1S/C29H38FN3O3/c1-20-17-21(2)19-32(18-20)14-6-13-31-28(34)26-24-7-4-5-8-25(24)29(35)33(15-16-36-3)27(26)22-9-11-23(30)12-10-22/h4-5,7-12,20-21,26-27H,6,13-19H2,1-3H3,(H,31,34)
KVAOPTHHEFJMMN-UHFFFAOYSA-N
CSID:20227224, http://www.chemspider.com/Chemical-Structure.20227224.html (accessed 22:22, Apr 19, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.10 (Adapted Stein & Brown method) Melting Pt (deg C): 287.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-015 (Modified Grain method) Subcooled liquid VP: 1.93E-012 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): 0.7743 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.005E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -15.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3761 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2502 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1965 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8334 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): 2.57E-010 Pa (1.93E-012 mm Hg) Log Koa (Koawin est ): 19.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+004 Octanol/air (Koa) model: 3.05E+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 = 193.4996 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs 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 : 7.016E+005 Log Koc: 5.846 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 = 1.999 (BCF = 99.88) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 6.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.043E+014 hours (8.513E+012 days) Half-Life from Model Lake : 2.229E+015 hours (9.287E+013 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 1.1e-005 1.33 1000 Water 4.79 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.536 3.89e+004 0 Persistence Time: 7.59e+003 hr
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