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1-Benzyl-3-bromo-6-methoxy-2-methyl-4(1H)-quinolinone
Cc1c(c(=O)c2cc(ccc2n1Cc3ccccc3)OC)Br
InChI=1S/C18H16BrNO2/c1-12-17(19)18(21)15-10-14(22-2)8-9-16(15)20(12)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
RHADBTTXJSAXKF-UHFFFAOYSA-N
CSID:1095473, http://www.chemspider.com/Chemical-Structure.1095473.html (accessed 07:26, Jul 9, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.16 (Adapted Stein & Brown method) Melting Pt (deg C): 185.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-008 (Modified Grain method) Subcooled liquid VP: 7.69E-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): 1.246 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.129E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -8.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5924 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1231 (months ) Biowin4 (Primary Survey Model) : 3.1381 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0179 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8053 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): 0.000103 Pa (7.69E-007 mm Hg) Log Koa (Koawin est ): 12.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0293 Octanol/air (Koa) model: 1.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.514 Mackay model : 0.701 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.2937 E-12 cm3/molecule-sec Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.237 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.607 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2242 Log Koc: 3.351 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 = 1.748 (BCF = 55.97) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 8.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.301E+007 hours (5.419E+005 days) Half-Life from Model Lake : 1.419E+008 hours (5.912E+006 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000937 8.08 1000 Water 8.13 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.68 1.3e+004 0 Persistence Time: 2.99e+003 hr
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