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2-(2-Methyl-1H-indol-1-yl)acetamide
Cc1cc2ccccc2n1CC(=O)N
InChI=1S/C11H12N2O/c1-8-6-9-4-2-3-5-10(9)13(8)7-11(12)14/h2-6H,7H2,1H3,(H2,12,14)
KLWJQUFEYCQOPX-UHFFFAOYSA-N
CSID:3300578, http://www.chemspider.com/Chemical-Structure.3300578.html (accessed 02:02, Jul 8, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.75 (Adapted Stein & Brown method) Melting Pt (deg C): 148.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-006 (Modified Grain method) Subcooled liquid VP: 2.17E-005 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): 1530 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4129.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.926E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -9.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9228 Biowin2 (Non-Linear Model) : 0.9735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6541 (weeks-months) Biowin4 (Primary Survey Model) : 3.7131 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4108 Biowin6 (MITI Non-Linear Model): 0.3351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5547 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): 0.00289 Pa (2.17E-005 mm Hg) Log Koa (Koawin est ): 11.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00104 Octanol/air (Koa) model: 0.111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0361 Mackay model : 0.0766 Octanol/air (Koa) model: 0.899 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.8365 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2317 Log Koc: 3.365 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 = 0.667 (BCF = 4.641) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 3.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.534E+008 hours (1.056E+007 days) Half-Life from Model Lake : 2.764E+009 hours (1.152E+008 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 3.46e-005 1.27 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
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