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4-Bromo-5-(4-phenyl-1-piperazinyl)-3(2H)-pyridazinone
c1ccc(cc1)N2CCN(CC2)c3cn[nH]c(=O)c3Br
InChI=1S/C14H15BrN4O/c15-13-12(10-16-17-14(13)20)19-8-6-18(7-9-19)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,20)
HGERCZXGTKKPRI-UHFFFAOYSA-N
CSID:1675369, http://www.chemspider.com/Chemical-Structure.1675369.html (accessed 07:47, May 9, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.46 (Adapted Stein & Brown method) Melting Pt (deg C): 221.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-011 (Modified Grain method) Subcooled liquid VP: 9.34E-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): 1885 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8621e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -13.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2594 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9998 (months ) Biowin4 (Primary Survey Model) : 2.8284 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2256 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6541 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): 1.25E-006 Pa (9.34E-009 mm Hg) Log Koa (Koawin est ): 14.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41 Octanol/air (Koa) model: 26.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.7369 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.657 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3987 Log Koc: 3.601 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: 0.71 (estimated) Volatilization from Water: Henry LC: 1.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.321E+011 hours (3.884E+010 days) Half-Life from Model Lake : 1.017E+013 hours (4.237E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 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 1.78e-006 0.95 1000 Water 46 1.44e+003 1000 Soil 53.9 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.23e+003 hr
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