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[4-(3-Amino-2-pyridinyl)-1-piperazinyl](5-methoxy-1H-indol-2-yl)methanone
COc1ccc2c(c1)cc([nH]2)C(=O)N3CCN(CC3)c4c(cccn4)N
InChI=1S/C19H21N5O2/c1-26-14-4-5-16-13(11-14)12-17(22-16)19(25)24-9-7-23(8-10-24)18-15(20)3-2-6-21-18/h2-6,11-12,22H,7-10,20H2,1H3
LZONHYLJPPDDNO-UHFFFAOYSA-N
CSID:113448, http://www.chemspider.com/Chemical-Structure.113448.html (accessed 02:39, May 6, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.87 (Adapted Stein & Brown method) Melting Pt (deg C): 240.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-012 (Modified Grain method) Subcooled liquid VP: 8.11E-010 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): 188.1 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.292E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -20.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3287 Biowin2 (Non-Linear Model) : 0.0568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7063 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2082 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1506 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4930 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): 1.08E-007 Pa (8.11E-010 mm Hg) Log Koa (Koawin est ): 22.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.7 Octanol/air (Koa) model: 1.08E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.1797 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.357 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.713E+004 Log Koc: 4.234 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 = 0.661 (BCF = 4.579) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 3.27E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.356E+019 hours (1.398E+018 days) Half-Life from Model Lake : 3.662E+020 hours (1.526E+019 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 3.16e-013 0.879 1000 Water 29.9 4.32e+003 1000 Soil 70 8.64e+003 1000 Sediment 0.0951 3.89e+004 0 Persistence Time: 2.48e+003 hr
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