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2-(2-Bromo-4-methylphenoxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide
Cc1ccc(c(c1)Br)OCC(=O)NCCC2=CCCCC2
InChI=1S/C17H22BrNO2/c1-13-7-8-16(15(18)11-13)21-12-17(20)19-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,19,20)
QTDRMKNBWKWZAT-UHFFFAOYSA-N
CSID:874690, http://www.chemspider.com/Chemical-Structure.874690.html (accessed 19:34, May 21, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.18 (Adapted Stein & Brown method) Melting Pt (deg C): 194.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-009 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 0.09222 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1131 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]: 2.010E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -7.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8662 Biowin2 (Non-Linear Model) : 0.8636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0975 (months ) Biowin4 (Primary Survey Model) : 3.4000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4522 Biowin6 (MITI Non-Linear Model): 0.2684 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6874 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): 3.27E-005 Pa (2.45E-007 mm Hg) Log Koa (Koawin est ): 12.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0918 Octanol/air (Koa) model: 2.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.768 Mackay model : 0.88 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.3472 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.759E+004 Log Koc: 4.441 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 = 3.640 (BCF = 4365) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 1.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.99E+005 hours (4.162E+004 days) Half-Life from Model Lake : 1.09E+007 hours (4.541E+005 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.00528 0.497 1000 Water 4.28 1.44e+003 1000 Soil 48.1 2.88e+003 1000 Sediment 47.6 1.3e+004 0 Persistence Time: 3.47e+003 hr
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