N-[2-(2-Benzyl-1H-indol-3-yl)ethyl]pentanamide
CCCCC(=O)NCCc1c2ccccc2[nH]c1Cc3ccccc3
InChI=1S/C22H26N2O/c1-2-3-13-22(25)23-15-14-19-18-11-7-8-12-20(18)24-21(19)16-17-9-5-4-6-10-17/h4-12,24H,2-3,13-16H2,1H3,(H,23,25)
HDOIPCLEKCEANF-UHFFFAOYSA-N
CSID:2708767, http://www.chemspider.com/Chemical-Structure.2708767.html (accessed 12:59, Mar 29, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.50 (Adapted Stein & Brown method) Melting Pt (deg C): 232.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-011 (Modified Grain method) Subcooled liquid VP: 2.27E-009 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): 0.2319 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.084571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.524E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -11.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1443 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5765 (weeks-months) Biowin4 (Primary Survey Model) : 3.7075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0044 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9094 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): 3.03E-007 Pa (2.27E-009 mm Hg) Log Koa (Koawin est ): 16.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91 Octanol/air (Koa) model: 1.3E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.7962 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.64E+006 Log Koc: 6.215 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 = 3.376 (BCF = 2374) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 9.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.187E+010 hours (4.946E+008 days) Half-Life from Model Lake : 1.295E+011 hours (5.396E+009 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.000292 1.15 1000 Water 6.63 900 1000 Soil 65.4 1.8e+003 1000 Sediment 28 8.1e+003 0 Persistence Time: 2.5e+003 hr
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