3-Ethoxy-N-(4-iodophenyl)-4-propoxybenzamide
Ic1ccc(cc1)NC(=O)c2cc(OCC)c(OCCC)cc2 CopyCopied
InChI=1S/C18H20INO3/c1-3-11-23-16-10-5-13(12-17(16)22-4-2)18(21)20-15-8-6-14(19)7-9-15/h5-10,12H,3-4,11H2,1-2H3,(H,20,21) CopyCopied
AYHKFDNPYZLGKO-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.55 (Adapted Stein & Brown method) Melting Pt (deg C): 217.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-010 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.1178 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.698E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -10.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2604 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0440 (months ) Biowin4 (Primary Survey Model) : 3.4668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2134 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1249 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): 2.09E-006 Pa (1.57E-008 mm Hg) Log Koa (Koawin est ): 15.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43 Octanol/air (Koa) model: 253 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.6756 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.407 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1908 Log Koc: 3.281 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 = 3.139 (BCF = 1376) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 2.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.204E+008 hours (2.168E+007 days) Half-Life from Model Lake : 5.677E+009 hours (2.366E+008 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.000733 6.81 1000 Water 6.21 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 18.5 1.3e+004 0 Persistence Time: 3.48e+003 hr
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