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6-Bromo-4-fluoro-3-phenyl-2(1H)-quinolinone
c1ccc(cc1)c2c(c3cc(ccc3[nH]c2=O)Br)F
InChI=1S/C15H9BrFNO/c16-10-6-7-12-11(8-10)14(17)13(15(19)18-12)9-4-2-1-3-5-9/h1-8H,(H,18,19)
RKPGNPARERXATH-UHFFFAOYSA-N
CSID:4883893, http://www.chemspider.com/Chemical-Structure.4883893.html (accessed 03:17, Jul 6, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.41 (Adapted Stein & Brown method) Melting Pt (deg C): 188.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) Subcooled liquid VP: 5.7E-007 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): 3.488 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.344E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -9.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8240 Biowin2 (Non-Linear Model) : 0.7864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3279 (weeks-months) Biowin4 (Primary Survey Model) : 3.4455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1422 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2771 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): 7.6E-005 Pa (5.7E-007 mm Hg) Log Koa (Koawin est ): 13.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0395 Octanol/air (Koa) model: 2.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.588 Mackay model : 0.759 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.4129 E-12 cm3/molecule-sec Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.994 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.080000 E-17 cm3/molecule-sec Half-Life = 0.114 Days (at 7E11 mol/cm3) Half-Life = 2.729 Hrs Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8096 Log Koc: 3.908 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 = 2.402 (BCF = 252.1) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.621E+007 hours (1.925E+006 days) Half-Life from Model Lake : 5.041E+008 hours (2.1E+007 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00048 2.22 1000 Water 10.9 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.77 8.1e+003 0 Persistence Time: 1.89e+003 hr
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