2-[(3-Bromo-4-biphenylyl)oxy]-1-(1-pyrrolidinyl)ethanone
c1ccc(cc1)c2ccc(c(c2)Br)OCC(=O)N3CCCC3
InChI=1S/C18H18BrNO2/c19-16-12-15(14-6-2-1-3-7-14)8-9-17(16)22-13-18(21)20-10-4-5-11-20/h1-3,6-9,12H,4-5,10-11,13H2
LHLYYNDWIMZAIR-UHFFFAOYSA-N
CSID:4142073, http://www.chemspider.com/Chemical-Structure.4142073.html (accessed 12:14, Apr 19, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.23 (Adapted Stein & Brown method) Melting Pt (deg C): 186.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-009 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 1.188 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.398E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -8.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9358 Biowin2 (Non-Linear Model) : 0.9504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1767 (months ) Biowin4 (Primary Survey Model) : 3.4619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3231 Biowin6 (MITI Non-Linear Model): 0.1386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5531 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): 3.87E-005 Pa (2.9E-007 mm Hg) Log Koa (Koawin est ): 13.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0776 Octanol/air (Koa) model: 2.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.737 Mackay model : 0.861 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0096 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.264E+004 Log Koc: 4.630 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 = 2.596 (BCF = 394.2) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.828E+007 hours (1.178E+006 days) Half-Life from Model Lake : 3.085E+008 hours (1.285E+007 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.000856 7.55 1000 Water 8.11 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.78 1.3e+004 0 Persistence Time: 2.99e+003 hr
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