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2-{4-[(2-Methyl-1H-indol-3-yl)(2-pyridinyl)methyl]-1-piperazinyl}ethanol
Cc1c(c2ccccc2[nH]1)C(c3ccccn3)N4CCN(CC4)CCO
InChI=1S/C21H26N4O/c1-16-20(17-6-2-3-7-18(17)23-16)21(19-8-4-5-9-22-19)25-12-10-24(11-13-25)14-15-26/h2-9,21,23,26H,10-15H2,1H3
RDSRJRFVEMTTKH-UHFFFAOYSA-N
CSID:2734081, http://www.chemspider.com/Chemical-Structure.2734081.html (accessed 17:35, Jul 7, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.82 (Adapted Stein & Brown method) Melting Pt (deg C): 223.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-013 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 7.781e+004 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3364e+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 : 7.96E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.535E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -19.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2290 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7860 (months ) Biowin4 (Primary Survey Model) : 2.8083 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0973 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0700 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): 4.64E-009 Pa (3.48E-011 mm Hg) Log Koa (Koawin est ): 20.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 647 Octanol/air (Koa) model: 1.94E+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 = 408.6368 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.846 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 : 1.418E+005 Log Koc: 5.152 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 = -0.262 (BCF = 0.5464) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 7.96E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.377E+018 hours (5.737E+016 days) Half-Life from Model Lake : 1.502E+019 hours (6.259E+017 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 2.83e-010 0.628 1000 Water 36.5 1.44e+003 1000 Soil 63.4 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
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