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N-(3-Ethoxypropyl)-2-(4-methyl-1-piperidinyl)-5-(nonanoylamino)benzamide
CCCCCCCCC(=O)Nc1ccc(c(c1)C(=O)NCCCOCC)N2CCC(CC2)C
InChI=1S/C27H45N3O3/c1-4-6-7-8-9-10-12-26(31)29-23-13-14-25(30-18-15-22(3)16-19-30)24(21-23)27(32)28-17-11-20-33-5-2/h13-14,21-22H,4-12,15-20H2,1-3H3,(H,28,32)(H,29,31)
YYAYWSFSKBXDEM-UHFFFAOYSA-N
CSID:3576936, http://www.chemspider.com/Chemical-Structure.3576936.html (accessed 16:54, May 21, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.42 (Adapted Stein & Brown method) Melting Pt (deg C): 284.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-015 (Modified Grain method) Subcooled liquid VP: 2.91E-012 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): 0.001279 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.849E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -11.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5048 Biowin2 (Non-Linear Model) : 0.1251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1098 (months ) Biowin4 (Primary Survey Model) : 3.5667 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1753 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6292 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): 3.88E-010 Pa (2.91E-012 mm Hg) Log Koa (Koawin est ): 18.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E+003 Octanol/air (Koa) model: 1.68E+006 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 = 136.9066 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.938 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 : 5.367E+004 Log Koc: 4.730 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 = 3.267 (BCF = 1847) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 3.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.286E+010 hours (1.369E+009 days) Half-Life from Model Lake : 3.585E+011 hours (1.494E+010 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0131 1.88 1000 Water 1.48 1.44e+003 1000 Soil 34.4 2.88e+003 1000 Sediment 64.1 1.3e+004 0 Persistence Time: 4.96e+003 hr
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