N-sec-Butyl-N-[2-(isopropylamino)-1-(3-methylphenyl)-2-oxoethyl]-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}leucinamide
CCC(C)N(C(c1cccc(c1)C)/C(=N/C(C)C)/O)C(=O)C(CC(C)C)/N=C(\O)/OC(C)(C)C
InChI=1S/C27H45N3O4/c1-11-20(7)30(23(24(31)28-18(4)5)21-14-12-13-19(6)16-21)25(32)22(15-17(2)3)29-26(33)34-27(8,9)10/h12-14,16-18,20,22-23H,11,15H2,1-10H3,(H,28,31)(H,29,33)
NFXFMIDDBFBOLY-UHFFFAOYSA-N
CSID:16537793, http://www.chemspider.com/Chemical-Structure.16537793.html (accessed 14:27, Apr 20, 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.61 (Adapted Stein & Brown method) Melting Pt (deg C): 243.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-016 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 0.003227 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.096E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -13.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6020 Biowin2 (Non-Linear Model) : 0.0997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8068 (months ) Biowin4 (Primary Survey Model) : 3.1449 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5443 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1140 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): 1.76E-011 Pa (1.32E-013 mm Hg) Log Koa (Koawin est ): 20.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+005 Octanol/air (Koa) model: 6.38E+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 = 81.6778 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.571 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 : 3848 Log Koc: 3.585 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 = 4.260 (BCF = 1.821e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 2.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.93E+012 hours (2.054E+011 days) Half-Life from Model Lake : 5.378E+013 hours (2.241E+012 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.57 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 0.00542 3.14 1000 Water 1.72 1.44e+003 1000 Soil 43.4 2.88e+003 1000 Sediment 54.9 1.3e+004 0 Persistence Time: 5.48e+003 hr
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