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N-Butyl-N-[2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N'-(5-methyl-1,2-oxazol-3-yl)succinamide
CCCCN(C(c1cccc(c1)OC)C(=O)NC2CCCC2)C(=O)CCC(=O)Nc3cc(on3)C
InChI=1S/C26H36N4O5/c1-4-5-15-30(24(32)14-13-23(31)28-22-16-18(2)35-29-22)25(19-9-8-12-21(17-19)34-3)26(33)27-20-10-6-7-11-20/h8-9,12,16-17,20,25H,4-7,10-11,13-15H2,1-3H3,(H,27,33)(H,28,29,31)
OWHRYNCSENPBGE-UHFFFAOYSA-N
CSID:2461830, http://www.chemspider.com/Chemical-Structure.2461830.html (accessed 14:48, Jun 16, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.55 (Adapted Stein & Brown method) Melting Pt (deg C): 310.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-017 (Modified Grain method) Subcooled liquid VP: 8.7E-014 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): 0.3952 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.680E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -18.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4423 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1310 (months ) Biowin4 (Primary Survey Model) : 4.0425 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2576 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2929 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): 1.16E-011 Pa (8.7E-014 mm Hg) Log Koa (Koawin est ): 22.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E+005 Octanol/air (Koa) model: 4.56E+009 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 = 251.6532 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 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 : 3.157E+005 Log Koc: 5.499 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 = 2.326 (BCF = 212.1) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.151E+017 hours (4.795E+015 days) Half-Life from Model Lake : 1.255E+018 hours (5.231E+016 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 1.3e-006 1.02 1000 Water 8.58 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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