3-(1H-Indol-3-yl)-1-phenyl-1-propanone
c1ccc(cc1)C(=O)CCc2c[nH]c3c2cccc3
InChI=1S/C17H15NO/c19-17(13-6-2-1-3-7-13)11-10-14-12-18-16-9-5-4-8-15(14)16/h1-9,12,18H,10-11H2
GZKDISGFBPIGGX-UHFFFAOYSA-N
CSID:167900, http://www.chemspider.com/Chemical-Structure.167900.html (accessed 22:10, Mar 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.92 (Adapted Stein & Brown method) Melting Pt (deg C): 152.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-007 (Modified Grain method) Subcooled liquid VP: 4.51E-006 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): 10.42 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-010 atm-m3/mole Group Method: 1.20E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.115E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -8.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8184 Biowin2 (Non-Linear Model) : 0.8009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5729 (weeks-months) Biowin4 (Primary Survey Model) : 3.4022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1641 Biowin6 (MITI Non-Linear Model): 0.0885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3877 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): 0.000601 Pa (4.51E-006 mm Hg) Log Koa (Koawin est ): 12.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00499 Octanol/air (Koa) model: 0.295 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.153 Mackay model : 0.285 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.2817 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.207E+004 Log Koc: 4.344 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 = 1.489 (BCF = 30.86) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.2E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.704E+006 hours (3.21E+005 days) Half-Life from Model Lake : 8.404E+007 hours (3.502E+006 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.00104 1.24 1000 Water 11.2 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.23 8.1e+003 0 Persistence Time: 1.85e+003 hr
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