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2-(1H-Indol-3-yl)-2-oxo-N-(2-pyridinylmethyl)acetamide
c1ccc2c(c1)c(c[nH]2)C(=O)C(=O)NCc3ccccn3
InChI=1S/C16H13N3O2/c20-15(13-10-18-14-7-2-1-6-12(13)14)16(21)19-9-11-5-3-4-8-17-11/h1-8,10,18H,9H2,(H,19,21)
KSWFSAADVNPJRA-UHFFFAOYSA-N
CSID:4464414, http://www.chemspider.com/Chemical-Structure.4464414.html (accessed 21:52, Jun 15, 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) = 1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.59 (Adapted Stein & Brown method) Melting Pt (deg C): 218.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method) Subcooled liquid VP: 1.32E-008 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): 4.502e+004 log Kow used: 1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.224E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (KowWin est) Log Kaw used: -16.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6702 Biowin2 (Non-Linear Model) : 0.5239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3136 (weeks-months) Biowin4 (Primary Survey Model) : 3.6315 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0074 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0431 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): 1.76E-006 Pa (1.32E-008 mm Hg) Log Koa (Koawin est ): 17.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7 Octanol/air (Koa) model: 1.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.6338 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3560 Log Koc: 3.551 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 = 0.071 (BCF = 1.178) log Kow used: 1.00 (estimated) Volatilization from Water: Henry LC: 3.36E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.912E+015 hours (1.213E+014 days) Half-Life from Model Lake : 3.177E+016 hours (1.324E+015 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.27e-010 1.7 1000 Water 40.6 900 1000 Soil 59.3 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.06e+003 hr
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