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N-(2-Chlorobenzyl)-N'-[2-(4-ethyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]ethanediamide
CCN1CCN(CC1)C(CNC(=O)C(=O)NCc2ccccc2Cl)c3cccnc3
InChI=1S/C22H28ClN5O2/c1-2-27-10-12-28(13-11-27)20(18-7-5-9-24-14-18)16-26-22(30)21(29)25-15-17-6-3-4-8-19(17)23/h3-9,14,20H,2,10-13,15-16H2,1H3,(H,25,29)(H,26,30)
FOKDZJFLIAONSS-UHFFFAOYSA-N
CSID:18373036, http://www.chemspider.com/Chemical-Structure.18373036.html (accessed 01:32, Jul 8, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.56 (Adapted Stein & Brown method) Melting Pt (deg C): 279.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-015 (Modified Grain method) Subcooled liquid VP: 5.3E-012 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): 4991 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.227E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -20.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2156 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2102 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3323 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4559 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): 7.07E-010 Pa (5.3E-012 mm Hg) Log Koa (Koawin est ): 21.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+003 Octanol/air (Koa) model: 5.61E+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 = 227.8697 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 Hrs 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 : 9.595E+004 Log Koc: 4.982 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 = 0.113 (BCF = 1.296) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.23E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.87E+018 hours (4.113E+017 days) Half-Life from Model Lake : 1.077E+020 hours (4.486E+018 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.26e-010 1.13 1000 Water 46.3 4.32e+003 1000 Soil 53.6 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.72e+003 hr
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