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N-(4-Bromophenyl)-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)Br
InChI=1S/C17H18BrNO/c1-17(2,3)13-6-4-12(5-7-13)16(20)19-15-10-8-14(18)9-11-15/h4-11H,1-3H3,(H,19,20)
MYQHGSXRFSPVTQ-UHFFFAOYSA-N
CSID:618908, http://www.chemspider.com/Chemical-Structure.618908.html (accessed 19:00, Jul 6, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.01 (Adapted Stein & Brown method) Melting Pt (deg C): 186.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-008 (Modified Grain method) Subcooled liquid VP: 6.92E-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): 0.1593 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.897E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -7.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5053 Biowin2 (Non-Linear Model) : 0.0817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0626 (months ) Biowin4 (Primary Survey Model) : 3.2669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1517 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0682 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): 9.23E-005 Pa (6.92E-007 mm Hg) Log Koa (Koawin est ): 12.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0325 Octanol/air (Koa) model: 1.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.54 Mackay model : 0.722 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9766 E-12 cm3/molecule-sec Half-Life = 1.341 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.631 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4196 Log Koc: 3.623 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 = 3.535 (BCF = 3424) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 1.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.47E+005 hours (3.529E+004 days) Half-Life from Model Lake : 9.24E+006 hours (3.85E+005 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00987 32.2 1000 Water 4.09 1.44e+003 1000 Soil 60.9 2.88e+003 1000 Sediment 35 1.3e+004 0 Persistence Time: 4.24e+003 hr
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