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N-(2-sec-Butylphenyl)-5-chloro-2-methoxybenzamide
CCC(C)c1ccccc1NC(=O)c2cc(ccc2OC)Cl
InChI=1S/C18H20ClNO2/c1-4-12(2)14-7-5-6-8-16(14)20-18(21)15-11-13(19)9-10-17(15)22-3/h5-12H,4H2,1-3H3,(H,20,21)
LJCDDXWYDQMZLX-UHFFFAOYSA-N
CSID:2188742, http://www.chemspider.com/Chemical-Structure.2188742.html (accessed 23:41, May 5, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.25 (Adapted Stein & Brown method) Melting Pt (deg C): 194.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-009 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 0.7544 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07272 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.539E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -8.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8106 Biowin2 (Non-Linear Model) : 0.8805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1031 (months ) Biowin4 (Primary Survey Model) : 3.4379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1931 Biowin6 (MITI Non-Linear Model): 0.0444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9182 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): 3.64E-005 Pa (2.73E-007 mm Hg) Log Koa (Koawin est ): 13.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0824 Octanol/air (Koa) model: 2.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.749 Mackay model : 0.868 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3644 E-12 cm3/molecule-sec Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4163 Log Koc: 3.619 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 = 3.003 (BCF = 1007) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.564E+006 hours (3.151E+005 days) Half-Life from Model Lake : 8.251E+007 hours (3.438E+006 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.00289 10.1 1000 Water 6.88 1.44e+003 1000 Soil 79.3 2.88e+003 1000 Sediment 13.8 1.3e+004 0 Persistence Time: 3.28e+003 hr
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