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[4-(p-tolylcarbamoyl)phenyl] 4-bromobenzoate
Cc1ccc(cc1)NC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)Br
InChI=1S/C21H16BrNO3/c1-14-2-10-18(11-3-14)23-20(24)15-6-12-19(13-7-15)26-21(25)16-4-8-17(22)9-5-16/h2-13H,1H3,(H,23,24)
JMFOYBVFCPMQRB-UHFFFAOYSA-N
CSID:1008327, http://www.chemspider.com/Chemical-Structure.1008327.html (accessed 03:16, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.72 (Adapted Stein & Brown method) Melting Pt (deg C): 232.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-011 (Modified Grain method) Subcooled liquid VP: 2.24E-009 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): 0.09791 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.223E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -10.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8809 Biowin2 (Non-Linear Model) : 0.9455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1677 (months ) Biowin4 (Primary Survey Model) : 3.4682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2688 Biowin6 (MITI Non-Linear Model): 0.0609 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0769 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): 2.99E-007 Pa (2.24E-009 mm Hg) Log Koa (Koawin est ): 15.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 726 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3090 E-12 cm3/molecule-sec Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.010 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9733 Log Koc: 3.988 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.238E+000 L/mol-sec Kb Half-Life at pH 8: 1.893 days Kb Half-Life at pH 7: 18.927 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.296 (BCF = 1975) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 1.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.265E+008 hours (3.86E+007 days) Half-Life from Model Lake : 1.011E+010 hours (4.211E+008 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.00277 14 1000 Water 5.4 1.44e+003 1000 Soil 69.8 2.88e+003 1000 Sediment 24.8 1.3e+004 0 Persistence Time: 3.73e+003 hr
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