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2-(1-{[2-(1H-Indol-3-yl)ethyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CC(=C1C(=O)c2ccccc2C1=O)NCCc3c[nH]c4c3cccc4
InChI=1S/C21H18N2O2/c1-13(19-20(24)16-7-2-3-8-17(16)21(19)25)22-11-10-14-12-23-18-9-5-4-6-15(14)18/h2-9,12,22-23H,10-11H2,1H3
MITKBTGQXPVUEF-UHFFFAOYSA-N
CSID:649671, http://www.chemspider.com/Chemical-Structure.649671.html (accessed 14:10, May 11, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.54 (Adapted Stein & Brown method) Melting Pt (deg C): 224.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-011 (Modified Grain method) Subcooled liquid VP: 6.16E-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): 164.4 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.187E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -14.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8124 Biowin2 (Non-Linear Model) : 0.2887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3737 (weeks-months) Biowin4 (Primary Survey Model) : 3.3014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0661 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8046 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): 8.21E-007 Pa (6.16E-009 mm Hg) Log Koa (Koawin est ): 18.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65 Octanol/air (Koa) model: 3.38E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.8030 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.135 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.227E+004 Log Koc: 4.348 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 = 0.896 (BCF = 7.873) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.141E+013 hours (1.725E+012 days) Half-Life from Model Lake : 4.517E+014 hours (1.882E+013 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 4.16e-008 0.872 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.403 8.1e+003 0 Persistence Time: 1.8e+003 hr
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