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N-(5-Chloro-2-methoxyphenyl)-N'-[2-(1-methyl-2,3-dihydro-1H-indol-5-yl)-2-(4-methyl-1-piperazinyl)ethyl]ethanediamide
CN1CCN(CC1)C(CNC(=O)C(=O)Nc2cc(ccc2OC)Cl)c3ccc4c(c3)CCN4C
InChI=1S/C25H32ClN5O3/c1-29-10-12-31(13-11-29)22(17-4-6-21-18(14-17)8-9-30(21)2)16-27-24(32)25(33)28-20-15-19(26)5-7-23(20)34-3/h4-7,14-15,22H,8-13,16H2,1-3H3,(H,27,32)(H,28,33)
DWSDJEIKDFWHLS-UHFFFAOYSA-N
CSID:20744201, http://www.chemspider.com/Chemical-Structure.20744201.html (accessed 00:59, Apr 30, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.27 (Adapted Stein & Brown method) Melting Pt (deg C): 302.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-016 (Modified Grain method) Subcooled liquid VP: 2.69E-013 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): 6.03 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.270E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -20.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3248 Biowin2 (Non-Linear Model) : 0.0125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9127 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5366 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4005 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.2226 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): 3.59E-011 Pa (2.69E-013 mm Hg) Log Koa (Koawin est ): 22.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+004 Octanol/air (Koa) model: 2.01E+010 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 = 418.0702 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.421 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 : 2.395E+004 Log Koc: 4.379 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 = 1.251 (BCF = 17.83) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 1.01E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.278E+019 hours (5.325E+017 days) Half-Life from Model Lake : 1.394E+020 hours (5.809E+018 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 2.17e-009 0.614 1000 Water 11.8 4.32e+003 1000 Soil 88.1 8.64e+003 1000 Sediment 0.113 3.89e+004 0 Persistence Time: 4.82e+003 hr
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