5-Bromo-N-(2-ethyl-6-methylphenyl)-2-(2-phenylethoxy)benzamide
CCc1cccc(c1NC(=O)c2cc(ccc2OCCc3ccccc3)Br)C
InChI=1S/C24H24BrNO2/c1-3-19-11-7-8-17(2)23(19)26-24(27)21-16-20(25)12-13-22(21)28-15-14-18-9-5-4-6-10-18/h4-13,16H,3,14-15H2,1-2H3,(H,26,27)
SNXYVIMKIOBXNT-UHFFFAOYSA-N
CSID:12969554, http://www.chemspider.com/Chemical-Structure.12969554.html (accessed 22:49, Apr 19, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.40 (Adapted Stein & Brown method) Melting Pt (deg C): 242.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-012 (Modified Grain method) Subcooled liquid VP: 6.58E-010 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): 0.006909 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00018853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.446E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -9.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0627 Biowin2 (Non-Linear Model) : 0.9728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7796 (months ) Biowin4 (Primary Survey Model) : 3.1436 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0331 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0543 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): 8.77E-008 Pa (6.58E-010 mm Hg) Log Koa (Koawin est ): 16.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.2 Octanol/air (Koa) model: 2.57E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5215 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.674E+005 Log Koc: 5.224 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 = 4.175 (BCF = 1.497e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 4.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.457E+008 hours (1.024E+007 days) Half-Life from Model Lake : 2.68E+009 hours (1.117E+008 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.0172 6.34 1000 Water 1.9 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 55.1 1.3e+004 0 Persistence Time: 5.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight