Try beta.chemspider
8-Bromo-2-(trifluoromethyl)-4(1H)-quinolinone
c1cc2c(=O)cc([nH]c2c(c1)Br)C(F)(F)F
InChI=1S/C10H5BrF3NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
WVDMDQACCBVSTK-UHFFFAOYSA-N
CSID:2100098, http://www.chemspider.com/Chemical-Structure.2100098.html (accessed 01:29, Jul 8, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.86 (Adapted Stein & Brown method) Melting Pt (deg C): 120.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-005 (Modified Grain method) Subcooled liquid VP: 0.000463 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): 6656 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1254.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.025E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -6.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2026 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0717 (months ) Biowin4 (Primary Survey Model) : 3.2084 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1679 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6865 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): 0.0617 Pa (0.000463 mm Hg) Log Koa (Koawin est ): 7.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E-005 Octanol/air (Koa) model: 2.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00175 Mackay model : 0.00387 Octanol/air (Koa) model: 0.00192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8611 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.949 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.463400 E-17 cm3/molecule-sec Half-Life = 2.473 Days (at 7E11 mol/cm3) Half-Life = 59.353 Hrs Fraction sorbed to airborne particulates (phi): 0.00281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 693.8 Log Koc: 2.841 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 = 0.490 (BCF = 3.092) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 8.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.129E+005 hours (4706 days) Half-Life from Model Lake : 1.232E+006 hours (5.134E+004 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.057 3.66 1000 Water 35.7 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 0.0944 1.3e+004 0 Persistence Time: 1.25e+003 hr
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