1-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-2-(4-phenyl-1-piperazinyl)-1,2-ethanedione
c1ccc(cc1)N2CCN(CC2)C(=O)C(=O)c3cn(c4c3cccc4)Cc5ccccc5Cl
InChI=1S/C27H24ClN3O2/c28-24-12-6-4-8-20(24)18-31-19-23(22-11-5-7-13-25(22)31)26(32)27(33)30-16-14-29(15-17-30)21-9-2-1-3-10-21/h1-13,19H,14-18H2
WJPSDFPEVRBSLL-UHFFFAOYSA-N
CSID:4471499, http://www.chemspider.com/Chemical-Structure.4471499.html (accessed 08:28, Apr 18, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.74 (Adapted Stein & Brown method) Melting Pt (deg C): 266.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-014 (Modified Grain method) Subcooled liquid VP: 2.86E-011 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): 0.03874 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.908E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -15.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4801 Biowin2 (Non-Linear Model) : 0.0376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6935 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9440 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4641 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8141 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): 3.81E-009 Pa (2.86E-011 mm Hg) Log Koa (Koawin est ): 20.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 787 Octanol/air (Koa) model: 2.02E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.3333 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.966 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.294E+005 Log Koc: 5.518 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 = 3.389 (BCF = 2447) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 6.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.064E+014 hours (8.601E+012 days) Half-Life from Model Lake : 2.252E+015 hours (9.382E+013 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 4.58e-007 0.766 1000 Water 2.33 4.32e+003 1000 Soil 75.7 8.64e+003 1000 Sediment 22 3.89e+004 0 Persistence Time: 1.04e+004 hr
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