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N-(3-Methylbutyl)-2-[6-oxo-3-(4-phenyl-1-piperazinyl)-1(6H)-pyridazinyl]acetamide
CC(C)CCNC(=O)Cn1c(=O)ccc(n1)N2CCN(CC2)c3ccccc3
InChI=1S/C21H29N5O2/c1-17(2)10-11-22-20(27)16-26-21(28)9-8-19(23-26)25-14-12-24(13-15-25)18-6-4-3-5-7-18/h3-9,17H,10-16H2,1-2H3,(H,22,27)
XRNKJCMBJJHZFE-UHFFFAOYSA-N
CSID:13153343, http://www.chemspider.com/Chemical-Structure.13153343.html (accessed 15:11, Apr 26, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.60 (Adapted Stein & Brown method) Melting Pt (deg C): 253.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-013 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 51.16 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.336E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -14.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6980 Biowin2 (Non-Linear Model) : 0.4577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0647 (months ) Biowin4 (Primary Survey Model) : 3.2168 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1562 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9397 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): 2.2E-008 Pa (1.65E-010 mm Hg) Log Koa (Koawin est ): 16.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 4.79E+003 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 = 298.7869 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.775 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 3.515E+004 Log Koc: 4.546 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 = 0.994 (BCF = 9.866) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 1.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.762E+012 hours (2.401E+011 days) Half-Life from Model Lake : 6.285E+013 hours (2.619E+012 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 1.2e-005 0.855 1000 Water 19.2 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 0.099 1.3e+004 0 Persistence Time: 2.09e+003 hr
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