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N-[2-(5-Methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide
CC(=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC
InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
OFCLARYYBGKCHN-UHFFFAOYSA-N
CSID:3236027, http://www.chemspider.com/Chemical-Structure.3236027.html (accessed 13:49, Jun 28, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.82 (Adapted Stein & Brown method) Melting Pt (deg C): 228.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-011 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 13.44 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.487E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -13.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1256 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3525 (weeks-months) Biowin4 (Primary Survey Model) : 3.6217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1768 Biowin6 (MITI Non-Linear Model): 0.0540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3540 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): 5.05E-007 Pa (3.79E-009 mm Hg) Log Koa (Koawin est ): 16.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94 Octanol/air (Koa) model: 7.83E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.6779 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.832E+004 Log Koc: 4.993 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 = 1.925 (BCF = 84.19) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.219E+011 hours (2.175E+010 days) Half-Life from Model Lake : 5.693E+012 hours (2.372E+011 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 5.2e-006 1.19 1000 Water 11.8 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.689 8.1e+003 0 Persistence Time: 1.83e+003 hr
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