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4-Benzoyl-N-mesitylbenzamide
Cc1cc(c(c(c1)C)NC(=O)c2ccc(cc2)C(=O)c3ccccc3)C
InChI=1S/C23H21NO2/c1-15-13-16(2)21(17(3)14-15)24-23(26)20-11-9-19(10-12-20)22(25)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,24,26)
ALDBAUXXXIGRTJ-UHFFFAOYSA-N
CSID:596553, http://www.chemspider.com/Chemical-Structure.596553.html (accessed 00:54, Jul 7, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.71 (Adapted Stein & Brown method) Melting Pt (deg C): 227.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-011 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 1.253 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.039E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -10.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0931 Biowin2 (Non-Linear Model) : 0.9802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1610 (months ) Biowin4 (Primary Survey Model) : 3.3348 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1496 Biowin6 (MITI Non-Linear Model): 0.0315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0705 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): 5.72E-007 Pa (4.29E-009 mm Hg) Log Koa (Koawin est ): 14.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24 Octanol/air (Koa) model: 238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0823 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.088 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.047E+004 Log Koc: 4.020 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 = 1.826 (BCF = 67.06) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 5.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.833E+009 hours (7.637E+007 days) Half-Life from Model Lake : 1.999E+010 hours (8.331E+008 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.000826 12.2 1000 Water 7.95 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 5.79 1.3e+004 0 Persistence Time: 3.03e+003 hr
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