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3-{[4-(4-Chlorophenyl)-1-piperazinyl]amino}-2H-indol-2-one
c1ccc2=NC(=O)C(=c2c1)NN3CCN(CC3)c4ccc(cc4)Cl
InChI=1S/C18H17ClN4O/c19-13-5-7-14(8-6-13)22-9-11-23(12-10-22)21-17-15-3-1-2-4-16(15)20-18(17)24/h1-8H,9-12H2,(H,20,21,24)
QMOZEIOLBXUNMT-UHFFFAOYSA-N
CSID:622260, http://www.chemspider.com/Chemical-Structure.622260.html (accessed 17:34, May 23, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.60 (Adapted Stein & Brown method) Melting Pt (deg C): 208.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-010 (Modified Grain method) Subcooled liquid VP: 4.74E-008 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): 19.38 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.252E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -11.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1976 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9846 (months ) Biowin4 (Primary Survey Model) : 2.9027 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6169 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7969 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): 6.32E-006 Pa (4.74E-008 mm Hg) Log Koa (Koawin est ): 14.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.475 Octanol/air (Koa) model: 84.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.8759 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.808E+005 Log Koc: 5.448 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 = 1.608 (BCF = 40.58) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 7.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+010 hours (6.334E+008 days) Half-Life from Model Lake : 1.658E+011 hours (6.91E+009 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 9.64e-006 1.02 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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