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6-Chloro-3-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-4-phenyl-2(1H)-quinolinone
CCCc1cc(=O)nc([nH]1)Sc2c(c3cc(ccc3[nH]c2=O)Cl)c4ccccc4
InChI=1S/C22H18ClN3O2S/c1-2-6-15-12-18(27)26-22(24-15)29-20-19(13-7-4-3-5-8-13)16-11-14(23)9-10-17(16)25-21(20)28/h3-5,7-12H,2,6H2,1H3,(H,25,28)(H,24,26,27)
PKQLBUZGKUZXHL-UHFFFAOYSA-N
CSID:1106348, http://www.chemspider.com/Chemical-Structure.1106348.html (accessed 06:48, Jun 5, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.83 (Adapted Stein & Brown method) Melting Pt (deg C): 316.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-017 (Modified Grain method) Subcooled liquid VP: 4.07E-014 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): 1.853 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.715 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 : 3.67E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.412E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -13.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7726 Biowin2 (Non-Linear Model) : 0.4077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0570 (months ) Biowin4 (Primary Survey Model) : 3.3458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2562 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3271 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): 5.43E-012 Pa (4.07E-014 mm Hg) Log Koa (Koawin est ): 17.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E+005 Octanol/air (Koa) model: 6.37E+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 = 166.7130 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.770 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.973330 E-17 cm3/molecule-sec Half-Life = 0.104 Days (at 7E11 mol/cm3) Half-Life = 2.506 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 : 4.909E+006 Log Koc: 6.691 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 = 2.067 (BCF = 116.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 3.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.285E+012 hours (1.369E+011 days) Half-Life from Model Lake : 3.583E+013 hours (1.493E+012 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0207 0.954 1000 Water 12.9 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 1.4 1.3e+004 0 Persistence Time: 1.81e+003 hr
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