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3-{[Butyl(ethyl)amino]methyl}-6-fluoro-2-methyl-4(1H)-quinolinone
CCCCN(CC)Cc1c([nH]c2ccc(cc2c1=O)F)C
InChI=1S/C17H23FN2O/c1-4-6-9-20(5-2)11-15-12(3)19-16-8-7-13(18)10-14(16)17(15)21/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,21)
SBPOVSQHJZRDDB-UHFFFAOYSA-N
CSID:1315543, http://www.chemspider.com/Chemical-Structure.1315543.html (accessed 13:51, May 4, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.11 (Adapted Stein & Brown method) Melting Pt (deg C): 153.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.61E-007 (Modified Grain method) Subcooled liquid VP: 1.37E-005 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): 1024 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1999.5 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 : 2.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.466E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -8.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6731 Biowin2 (Non-Linear Model) : 0.3022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6030 (weeks-months) Biowin4 (Primary Survey Model) : 3.4309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1987 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1004 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): 0.00183 Pa (1.37E-005 mm Hg) Log Koa (Koawin est ): 11.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00164 Octanol/air (Koa) model: 0.0745 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.056 Mackay model : 0.116 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.7064 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.892750 E-17 cm3/molecule-sec Half-Life = 0.145 Days (at 7E11 mol/cm3) Half-Life = 3.485 Hrs Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7724 Log Koc: 3.888 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 = 1.232 (BCF = 17.06) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 2.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.823E+007 hours (1.593E+006 days) Half-Life from Model Lake : 4.17E+008 hours (1.738E+007 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 0.00023 0.849 1000 Water 16 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.65e+003 hr
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