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N-Butyl-N~2~-{2-[(4-methoxybenzoyl)amino]benzoyl}isoleucinamide
CCCCNC(=O)C(C(C)CC)NC(=O)c1ccccc1NC(=O)c2ccc(cc2)OC
InChI=1S/C25H33N3O4/c1-5-7-16-26-25(31)22(17(3)6-2)28-24(30)20-10-8-9-11-21(20)27-23(29)18-12-14-19(32-4)15-13-18/h8-15,17,22H,5-7,16H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)
GSACPZIOXUCKEN-UHFFFAOYSA-N
CSID:2541286, http://www.chemspider.com/Chemical-Structure.2541286.html (accessed 12:40, May 14, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.26 (Adapted Stein & Brown method) Melting Pt (deg C): 309.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-017 (Modified Grain method) Subcooled liquid VP: 1E-013 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): 0.3194 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.159E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -15.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4091 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3054 (weeks-months) Biowin4 (Primary Survey Model) : 4.1760 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1433 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3167 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): 1.33E-011 Pa (1E-013 mm Hg) Log Koa (Koawin est ): 20.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+005 Octanol/air (Koa) model: 2.81E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.3177 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8601 Log Koc: 3.935 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 = 2.667 (BCF = 464.9) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 5E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.455E+014 hours (1.023E+013 days) Half-Life from Model Lake : 2.678E+015 hours (1.116E+014 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.000743 3.76 1000 Water 10.3 900 1000 Soil 83.9 1.8e+003 1000 Sediment 5.76 8.1e+003 0 Persistence Time: 1.95e+003 hr
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