Try beta.chemspider
6-Bromo-2-(trifluoromethyl)-4-quinolinol
c1cc2c(cc1Br)c(cc(n2)C(F)(F)F)O
InChI=1S/C10H5BrF3NO/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-4H,(H,15,16)
HIBGBUAHZUWVNW-UHFFFAOYSA-N
CSID:245481, http://www.chemspider.com/Chemical-Structure.245481.html (accessed 01:38, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.06 (Adapted Stein & Brown method) Melting Pt (deg C): 119.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-005 (Modified Grain method) Subcooled liquid VP: 0.000539 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): 28.07 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.401 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.611E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -6.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2492 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7474 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8679 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0531 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1934 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): 0.0719 Pa (0.000539 mm Hg) Log Koa (Koawin est ): 9.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-005 Octanol/air (Koa) model: 0.000619 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00151 Mackay model : 0.00333 Octanol/air (Koa) model: 0.0472 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0148 E-12 cm3/molecule-sec Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.131 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 249.2 Log Koc: 2.397 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 = 0.883 (BCF = 7.635) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.37E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.304E+004 hours (3043 days) Half-Life from Model Lake : 7.969E+005 hours (3.32E+004 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.0216 9.63 1000 Water 6.61 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 5.91e+003 hr
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