N-(3-Methoxypropyl)-2-[6-oxo-3-(4-phenyl-1-piperazinyl)-1(6H)-pyridazinyl]acetamide
COCCCNC(=O)Cn1c(=O)ccc(n1)N2CCN(CC2)c3ccccc3
InChI=1S/C20H27N5O3/c1-28-15-5-10-21-19(26)16-25-20(27)9-8-18(22-25)24-13-11-23(12-14-24)17-6-3-2-4-7-17/h2-4,6-9H,5,10-16H2,1H3,(H,21,26)
COIUQHYERZCNKW-UHFFFAOYSA-N
CSID:13153367, http://www.chemspider.com/Chemical-Structure.13153367.html (accessed 07:39, Apr 19, 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) = 0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.05 (Adapted Stein & Brown method) Melting Pt (deg C): 256.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-013 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 1338 log Kow used: 0.53 (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: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.190E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.53 (KowWin est) Log Kaw used: -16.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3497 Biowin2 (Non-Linear Model) : 0.0259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0517 (months ) Biowin4 (Primary Survey Model) : 3.2042 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0609 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9256 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): 1.4E-008 Pa (1.05E-010 mm Hg) Log Koa (Koawin est ): 16.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 214 Octanol/air (Koa) model: 1.54E+004 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 = 306.5114 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.125 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 : 2282 Log Koc: 3.358 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 = 0.500 (BCF = 3.162) log Kow used: 0.53 (estimated) Volatilization from Water: Henry LC: 1.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.708E+014 hours (3.628E+013 days) Half-Life from Model Lake : 9.5E+015 hours (3.958E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.19e-007 0.833 1000 Water 47.1 1.44e+003 1000 Soil 52.8 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight