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N-(4-Butylphenyl)-2-chloro-5-iodobenzamide
CCCCc1ccc(cc1)NC(=O)c2cc(ccc2Cl)I
InChI=1S/C17H17ClINO/c1-2-3-4-12-5-8-14(9-6-12)20-17(21)15-11-13(19)7-10-16(15)18/h5-11H,2-4H2,1H3,(H,20,21)
MLDULQKVGGKSFT-UHFFFAOYSA-N
CSID:1703316, http://www.chemspider.com/Chemical-Structure.1703316.html (accessed 14:35, May 22, 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) = 6.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.54 (Adapted Stein & Brown method) Melting Pt (deg C): 209.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.006645 log Kow used: 6.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.858E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.53 (KowWin est) Log Kaw used: -7.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0172 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2027 (months ) Biowin4 (Primary Survey Model) : 3.3644 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6687 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2692 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): 5.65E-006 Pa (4.24E-008 mm Hg) Log Koa (Koawin est ): 14.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.531 Octanol/air (Koa) model: 37.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4182 E-12 cm3/molecule-sec Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.035E+004 Log Koc: 4.015 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 = 4.330 (BCF = 2.137e+004) log Kow used: 6.53 (estimated) Volatilization from Water: Henry LC: 5.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.197E+006 hours (9.155E+004 days) Half-Life from Model Lake : 2.397E+007 hours (9.987E+005 days) Removal In Wastewater Treatment: Total removal: 93.47 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.70 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 0.0251 13.2 1000 Water 1.64 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 5.47e+003 hr
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