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Ethyl 4-{4-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]butoxy}benzoate
CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c3ccc(nn3)C
InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
AQILFLLHLFBLLG-UHFFFAOYSA-N
CSID:395660, http://www.chemspider.com/Chemical-Structure.395660.html (accessed 01:49, Jul 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.65 (Adapted Stein & Brown method) Melting Pt (deg C): 225.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-011 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 0.01219 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.656E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -9.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7138 Biowin2 (Non-Linear Model) : 0.8855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0731 (months ) Biowin4 (Primary Survey Model) : 3.2238 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4133 Biowin6 (MITI Non-Linear Model): 0.1182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2235 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): 7.27E-007 Pa (5.45E-009 mm Hg) Log Koa (Koawin est ): 15.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13 Octanol/air (Koa) model: 2.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.6000 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.793 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.607E+004 Log Koc: 4.206 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.035E-003 L/mol-sec Kb Half-Life at pH 8: 2.733 years Kb Half-Life at pH 7: 27.333 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.183 (BCF = 1.523e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 5.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.955E+008 hours (8.147E+006 days) Half-Life from Model Lake : 2.133E+009 hours (8.888E+007 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.00315 3.59 1000 Water 1.81 1.44e+003 1000 Soil 45.2 2.88e+003 1000 Sediment 53 1.3e+004 0 Persistence Time: 5.53e+003 hr
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