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(4-Ethyl-1-piperazinyl){7-methoxy-1-[2-(4-morpholinyl)ethyl]-1H-indazol-3-yl}methanone
CCN1CCN(CC1)C(=O)c4nn(CCN2CCOCC2)c3c(OC)cccc34
InChI=1S/C21H31N5O3/c1-3-23-7-10-25(11-8-23)21(27)19-17-5-4-6-18(28-2)20(17)26(22-19)12-9-24-13-15-29-16-14-24/h4-6H,3,7-16H2,1-2H3
FDKRQCRZEBKBGP-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.61 (Adapted Stein & Brown method) Melting Pt (deg C): 232.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-011 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 873.1 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5652e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.592E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -19.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1406 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6813 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9653 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0028 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2883 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): 3.19E-007 Pa (2.39E-009 mm Hg) Log Koa (Koawin est ): 19.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41 Octanol/air (Koa) model: 1.63E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 343.0476 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.449 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1293 Log Koc: 3.111 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 = 0.500 (BCF = 3.162) log Kow used: 0.63 (estimated) Volatilization from Water: Henry LC: 1.57E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.472E+017 hours (3.114E+016 days) Half-Life from Model Lake : 8.152E+018 hours (3.397E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.66e-012 0.748 1000 Water 50.8 4.32e+003 1000 Soil 49.1 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.59e+003 hr
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