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N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]icosanamide
CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2c1cc(cc2)O
InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34)
UDTZTAZZFLXENU-UHFFFAOYSA-N
CSID:156120, http://www.chemspider.com/Chemical-Structure.156120.html (accessed 17:49, May 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) = 9.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.64 (Adapted Stein & Brown method) Melting Pt (deg C): 285.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-016 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 1.401e-005 log Kow used: 9.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7193e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.621E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.92 (KowWin est) Log Kaw used: -12.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0125 Biowin2 (Non-Linear Model) : 0.9125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3845 (weeks-months) Biowin4 (Primary Survey Model) : 3.6142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4190 Biowin6 (MITI Non-Linear Model): 0.2397 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0581 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): 2E-011 Pa (1.5E-013 mm Hg) Log Koa (Koawin est ): 22.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+005 Octanol/air (Koa) model: 6.76E+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 = 239.3528 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.536 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.707E+008 Log Koc: 8.569 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 = 0.500 (BCF = 3.162) log Kow used: 9.92 (estimated) Volatilization from Water: Henry LC: 7.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.719E+011 hours (7.162E+009 days) Half-Life from Model Lake : 1.875E+012 hours (7.813E+010 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0147 1.07 1000 Water 1.87 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.9 8.1e+003 0 Persistence Time: 3.18e+003 hr
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