6-Chloro-4-(cyclohexylsulfanyl)-3-propyl-2(1H)-quinolinone
CCCc1c(c2cc(ccc2[nH]c1=O)Cl)SC3CCCCC3
InChI=1S/C18H22ClNOS/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
CLKFNGKDJYMUPK-UHFFFAOYSA-N
CSID:395442, http://www.chemspider.com/Chemical-Structure.395442.html (accessed 02:19, Dec 8, 2023)
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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.26 (Adapted Stein & Brown method) Melting Pt (deg C): 206.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-010 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 0.1073 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0503 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.821E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -7.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6864 Biowin2 (Non-Linear Model) : 0.2844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2295 (months ) Biowin4 (Primary Survey Model) : 3.4679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0695 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5552 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): 7.67E-006 Pa (5.75E-008 mm Hg) Log Koa (Koawin est ): 12.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.391 Octanol/air (Koa) model: 2.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5893 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.380830 E-17 cm3/molecule-sec Half-Life = 0.213 Days (at 7E11 mol/cm3) Half-Life = 5.111 Hrs Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.422E+005 Log Koc: 5.153 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 = 3.669 (BCF = 4671) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.171E+005 hours (3.821E+004 days) Half-Life from Model Lake : 1.001E+007 hours (4.169E+005 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.0165 1.57 1000 Water 4.15 1.44e+003 1000 Soil 47.2 2.88e+003 1000 Sediment 48.7 1.3e+004 0 Persistence Time: 3.5e+003 hr
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