Try beta.chemspider
2-Methyl-6-(4-morpholinyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4-quinolinol
Cc1c(c(c2cc(ccc2n1)N3CCOCC3)O)CN4CC5(CC4CC(C5)(C)C)C
InChI=1S/C25H35N3O2/c1-17-21(14-28-16-25(4)13-19(28)12-24(2,3)15-25)23(29)20-11-18(5-6-22(20)26-17)27-7-9-30-10-8-27/h5-6,11,19H,7-10,12-16H2,1-4H3,(H,26,29)
PIPIHZYXDJFJAX-UHFFFAOYSA-N
CSID:3301910, http://www.chemspider.com/Chemical-Structure.3301910.html (accessed 14:56, May 9, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.80 (Adapted Stein & Brown method) Melting Pt (deg C): 220.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-011 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 4.298 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.052E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -13.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8001 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1941 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2336 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3333 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.4083 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): 1.37E-006 Pa (1.03E-008 mm Hg) Log Koa (Koawin est ): 17.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18 Octanol/air (Koa) model: 2.44E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.4851 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2868 Log Koc: 3.458 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 = 1.887 (BCF = 77.17) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 6.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.71E+012 hours (7.124E+010 days) Half-Life from Model Lake : 1.865E+013 hours (7.772E+011 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 1.4e-007 0.824 1000 Water 3.63 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 4.89 3.89e+004 0 Persistence Time: 8.52e+003 hr
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