Try beta.chemspider
5,7-Dibromo-8-quinolinol
c1cc2c(cc(c(c2nc1)O)Br)Br
InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
ZDASUJMDVPTNTF-UHFFFAOYSA-N
CSID:2359, http://www.chemspider.com/Chemical-Structure.2359.html (accessed 13:11, Apr 25, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.07 (Adapted Stein & Brown method) Melting Pt (deg C): 137.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-007 (Modified Grain method) MP (exp database): 196 deg C Subcooled liquid VP: 2.05E-005 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): 51.53 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 19.4 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.612 mg/L Wat Sol (Exper. database match) = 19.40 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-011 atm-m3/mole Group Method: 3.30E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.522E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -9.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4984 Biowin2 (Non-Linear Model) : 0.0232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3141 (weeks-months) Biowin4 (Primary Survey Model) : 3.1433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2415 Biowin6 (MITI Non-Linear Model): 0.0956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5351 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): 0.00273 Pa (2.05E-005 mm Hg) Log Koa (Koawin est ): 12.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0011 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0381 Mackay model : 0.0807 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3194 E-12 cm3/molecule-sec Half-Life = 1.461 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.536 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8304 Log Koc: 3.919 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 = 1.551 (BCF = 35.53) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 3.3E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.088E+007 hours (1.287E+006 days) Half-Life from Model Lake : 3.369E+008 hours (1.404E+007 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.000297 35.1 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
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