N-(4-Anilinophenyl)-2-(2-bromo-4-ethylphenoxy)acetamide
CCc1ccc(c(c1)Br)OCC(=O)Nc2ccc(cc2)Nc3ccccc3
InChI=1S/C22H21BrN2O2/c1-2-16-8-13-21(20(23)14-16)27-15-22(26)25-19-11-9-18(10-12-19)24-17-6-4-3-5-7-17/h3-14,24H,2,15H2,1H3,(H,25,26)
PDAXIKPVKZUIKK-UHFFFAOYSA-N
CSID:876227, http://www.chemspider.com/Chemical-Structure.876227.html (accessed 11:07, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.89 (Adapted Stein & Brown method) Melting Pt (deg C): 241.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-012 (Modified Grain method) Subcooled liquid VP: 7.19E-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): 0.01436 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037624 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -12.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7258 Biowin2 (Non-Linear Model) : 0.6682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8231 (months ) Biowin4 (Primary Survey Model) : 3.1911 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1295 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9339 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): 9.59E-008 Pa (7.19E-010 mm Hg) Log Koa (Koawin est ): 18.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.3 Octanol/air (Koa) model: 3.21E+005 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 = 205.3743 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 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 : 2.379E+005 Log Koc: 5.376 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 = 3.963 (BCF = 9173) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 2.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.616E+010 hours (2.34E+009 days) Half-Life from Model Lake : 6.127E+011 hours (2.553E+010 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.000109 1.25 1000 Water 2.26 1.44e+003 1000 Soil 49.3 2.88e+003 1000 Sediment 48.4 1.3e+004 0 Persistence Time: 5.31e+003 hr
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