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2-(4-Bromo-3-methylphenoxy)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone
Cc1cc(ccc1Br)OCC(=O)N2CCCc3c2cccc3
InChI=1S/C18H18BrNO2/c1-13-11-15(8-9-16(13)19)22-12-18(21)20-10-4-6-14-5-2-3-7-17(14)20/h2-3,5,7-9,11H,4,6,10,12H2,1H3
MKFORKGLAFHFMW-UHFFFAOYSA-N
CSID:898978, http://www.chemspider.com/Chemical-Structure.898978.html (accessed 00:58, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.08 (Adapted Stein & Brown method) Melting Pt (deg C): 182.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-008 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 0.7247 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.033E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -7.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9171 Biowin2 (Non-Linear Model) : 0.9096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0050 (months ) Biowin4 (Primary Survey Model) : 3.3200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2612 Biowin6 (MITI Non-Linear Model): 0.0964 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9294 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): 9.19E-005 Pa (6.89E-007 mm Hg) Log Koa (Koawin est ): 11.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0327 Octanol/air (Koa) model: 0.185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.541 Mackay model : 0.723 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.8985 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8503 Log Koc: 3.930 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 = 2.789 (BCF = 615.4) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 1.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.01E+006 hours (4.209E+004 days) Half-Life from Model Lake : 1.102E+007 hours (4.592E+005 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.0113 5.98 1000 Water 7.93 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 8.39 1.3e+004 0 Persistence Time: 2.95e+003 hr
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