Methyl 4-{[4-(2-methyl-2-propanyl)benzoyl]amino}benzoate
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)OC
InChI=1S/C19H21NO3/c1-19(2,3)15-9-5-13(6-10-15)17(21)20-16-11-7-14(8-12-16)18(22)23-4/h5-12H,1-4H3,(H,20,21)
WLKYBLWTJLCBPU-UHFFFAOYSA-N
CSID:631051, http://www.chemspider.com/Chemical-Structure.631051.html (accessed 08:36, Sep 28, 2023)
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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.68 (Adapted Stein & Brown method) Melting Pt (deg C): 195.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-009 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 0.7747 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.041E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -9.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7997 Biowin2 (Non-Linear Model) : 0.9743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3849 (weeks-months) Biowin4 (Primary Survey Model) : 3.6794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3911 Biowin6 (MITI Non-Linear Model): 0.1553 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9759 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): 3.17E-005 Pa (2.38E-007 mm Hg) Log Koa (Koawin est ): 13.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0945 Octanol/air (Koa) model: 20.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.773 Mackay model : 0.883 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6246 E-12 cm3/molecule-sec Half-Life = 1.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.882 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1214 Log Koc: 3.084 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.886E-002 L/mol-sec Kb Half-Life at pH 8: 136.296 days Kb Half-Life at pH 7: 3.732 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.027 (BCF = 1063) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 2.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.089E+007 hours (2.121E+006 days) Half-Life from Model Lake : 5.552E+008 hours (2.313E+007 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.000755 29.8 1000 Water 8.86 900 1000 Soil 76.9 1.8e+003 1000 Sediment 14.3 8.1e+003 0 Persistence Time: 2.14e+003 hr
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