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9-Methyl-10-(4-morpholinylmethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one
Cc1c2cc3c4c(c2oc(=O)c1CN5CCOCC5)CCCN4CCC3
InChI=1S/C21H26N2O3/c1-14-17-12-15-4-2-6-23-7-3-5-16(19(15)23)20(17)26-21(24)18(14)13-22-8-10-25-11-9-22/h12H,2-11,13H2,1H3
UPBHSXKPILWTEW-UHFFFAOYSA-N
CSID:1180658, http://www.chemspider.com/Chemical-Structure.1180658.html (accessed 00:28, Apr 24, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.50 (Adapted Stein & Brown method) Melting Pt (deg C): 211.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-010 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 66.29 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 905.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.336E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -10.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1044 Biowin2 (Non-Linear Model) : 0.0093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8881 (months ) Biowin4 (Primary Survey Model) : 2.8425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0623 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7517 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): 4.23E-006 Pa (3.17E-008 mm Hg) Log Koa (Koawin est ): 14.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.71 Octanol/air (Koa) model: 45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.2537 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 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 Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2605 Log Koc: 3.416 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 = 1.961 (BCF = 91.49) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 3.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.863E+009 hours (1.193E+008 days) Half-Life from Model Lake : 3.123E+010 hours (1.301E+009 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 7.34e-005 0.243 1000 Water 9.33 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.726 1.3e+004 0 Persistence Time: 2.8e+003 hr
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