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N-(3-Acetylphenyl)-2-(2,5-dimethylphenoxy)acetamide
Cc1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(=O)C)C
InChI=1S/C18H19NO3/c1-12-7-8-13(2)17(9-12)22-11-18(21)19-16-6-4-5-15(10-16)14(3)20/h4-10H,11H2,1-3H3,(H,19,21)
LLBBPBABTXCQDN-UHFFFAOYSA-N
CSID:588492, http://www.chemspider.com/Chemical-Structure.588492.html (accessed 14:41, Apr 24, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.22 (Adapted Stein & Brown method) Melting Pt (deg C): 199.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-009 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 10.64 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.796E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -10.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0642 Biowin2 (Non-Linear Model) : 0.9882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2575 (weeks-months) Biowin4 (Primary Survey Model) : 3.5420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4574 Biowin6 (MITI Non-Linear Model): 0.2474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4108 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): 1.93E-005 Pa (1.45E-007 mm Hg) Log Koa (Koawin est ): 14.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.155 Octanol/air (Koa) model: 57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.925 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.6983 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 503.7 Log Koc: 2.702 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 = 1.235 (BCF = 17.17) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 4.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.41E+009 hours (1.004E+008 days) Half-Life from Model Lake : 2.629E+010 hours (1.095E+009 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 2.8e-005 3.26 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.05 8.1e+003 0 Persistence Time: 1.85e+003 hr
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