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9-Methyl-5-oxo-6-phenyl-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl 4-isopropylbenzenesulfonate
Cc1cc2c3c(c1)c(c(c(=O)n3CCC2)c4ccccc4)OS(=O)(=O)c5ccc(cc5)C(C)C
InChI=1S/C28H27NO4S/c1-18(2)20-11-13-23(14-12-20)34(31,32)33-27-24-17-19(3)16-22-10-7-15-29(26(22)24)28(30)25(27)21-8-5-4-6-9-21/h4-6,8-9,11-14,16-18H,7,10,15H2,1-3H3
GSCDBFQCXYYHBX-UHFFFAOYSA-N
CSID:2009710, http://www.chemspider.com/Chemical-Structure.2009710.html (accessed 16:34, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.49 (Adapted Stein & Brown method) Melting Pt (deg C): 275.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-014 (Modified Grain method) Subcooled liquid VP: 8.65E-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): 0.00821 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -11.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9150 Biowin2 (Non-Linear Model) : 0.7943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0455 (months ) Biowin4 (Primary Survey Model) : 3.3063 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4332 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1996 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): 1.15E-009 Pa (8.65E-012 mm Hg) Log Koa (Koawin est ): 17.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+003 Octanol/air (Koa) model: 2.65E+004 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 = 203.2781 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.502500 E-17 cm3/molecule-sec Half-Life = 0.135 Days (at 7E11 mol/cm3) Half-Life = 3.235 Hrs 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 : 8.214E+006 Log Koc: 6.915 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 = 3.907 (BCF = 8068) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 2.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.899E+009 hours (2.458E+008 days) Half-Life from Model Lake : 6.435E+010 hours (2.681E+009 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.01 0.908 1000 Water 3.02 1.44e+003 1000 Soil 39.1 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 3.86e+003 hr
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