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2-Methyl-N-[4-(4-methylphenoxy)phenyl]benzamide
Cc1ccc(cc1)Oc2ccc(cc2)NC(=O)c3ccccc3C
InChI=1S/C21H19NO2/c1-15-7-11-18(12-8-15)24-19-13-9-17(10-14-19)22-21(23)20-6-4-3-5-16(20)2/h3-14H,1-2H3,(H,22,23)
BOBDKFBTNMDFBX-UHFFFAOYSA-N
CSID:698614, http://www.chemspider.com/Chemical-Structure.698614.html (accessed 23:34, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.89 (Adapted Stein & Brown method) Melting Pt (deg C): 211.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-010 (Modified Grain method) Subcooled liquid VP: 3.1E-008 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): 0.09782 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.379E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -8.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0478 Biowin2 (Non-Linear Model) : 0.9900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2357 (months ) Biowin4 (Primary Survey Model) : 3.5353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2713 Biowin6 (MITI Non-Linear Model): 0.0853 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4425 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): 4.13E-006 Pa (3.1E-008 mm Hg) Log Koa (Koawin est ): 14.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.726 Octanol/air (Koa) model: 131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3605 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.494 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.509E+004 Log Koc: 4.179 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 = 3.805 (BCF = 6384) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 3.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.209E+007 hours (1.337E+006 days) Half-Life from Model Lake : 3.501E+008 hours (1.459E+007 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.00349 11 1000 Water 2.82 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 44.6 1.3e+004 0 Persistence Time: 4.91e+003 hr
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