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N-{2-[(2-Aminoethyl)sulfanyl]propyl}-6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolinamine
Cc1ccnc2c1c(c(cc2NCC(C)SCCN)OC)Oc3cccc(c3)C(F)(F)F
InChI=1S/C23H26F3N3O2S/c1-14-7-9-28-21-18(29-13-15(2)32-10-8-27)12-19(30-3)22(20(14)21)31-17-6-4-5-16(11-17)23(24,25)26/h4-7,9,11-12,15,29H,8,10,13,27H2,1-3H3
WNXGHHIWNSYKLL-UHFFFAOYSA-N
CSID:112752, http://www.chemspider.com/Chemical-Structure.112752.html (accessed 17:05, Apr 25, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.44 (Adapted Stein & Brown method) Melting Pt (deg C): 228.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-011 (Modified Grain method) Subcooled liquid VP: 3.65E-009 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): 0.2982 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.868E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -15.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2441 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3558 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9223 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1573 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1952 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): 4.87E-007 Pa (3.65E-009 mm Hg) Log Koa (Koawin est ): 20.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16 Octanol/air (Koa) model: 8.87E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.5187 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.556E+007 Log Koc: 7.192 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 = 3.455 (BCF = 2852) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 1.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.431E+013 hours (3.096E+012 days) Half-Life from Model Lake : 8.106E+014 hours (3.378E+013 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 7.96e-009 1.02 1000 Water 2.16 4.32e+003 1000 Soil 73.4 8.64e+003 1000 Sediment 24.5 3.89e+004 0 Persistence Time: 1.07e+004 hr
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