N-[2-(1H-Indol-3-yl)ethyl]hexanamide
O=C(NCCc2c1ccccc1nc2)CCCCC
InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19)
OWDGAJSMIRYNEG-UHFFFAOYSA-N
CSID:9314904, http://www.chemspider.com/Chemical-Structure.9314904.html (accessed 20:44, Sep 25, 2023)
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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.35 (Adapted Stein & Brown method) Melting Pt (deg C): 193.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-009 (Modified Grain method) Subcooled liquid VP: 3.05E-007 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): 20.59 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.635E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -10.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9978 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7975 (weeks ) Biowin4 (Primary Survey Model) : 3.8809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3030 Biowin6 (MITI Non-Linear Model): 0.1972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5981 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): 4.07E-005 Pa (3.05E-007 mm Hg) Log Koa (Koawin est ): 13.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0738 Octanol/air (Koa) model: 15.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.727 Mackay model : 0.855 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.4301 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.342E+004 Log Koc: 4.638 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 = 2.017 (BCF = 104.1) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.023E+008 hours (2.926E+007 days) Half-Life from Model Lake : 7.662E+009 hours (3.192E+008 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.00011 1.17 1000 Water 16.1 360 1000 Soil 83.1 720 1000 Sediment 0.761 3.24e+003 0 Persistence Time: 785 hr
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