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4-Chloro-2-phenyl-5-[4-(2-thienylcarbonyl)-1-piperazinyl]-3(2H)-pyridazinone
c1ccc(cc1)n2c(=O)c(c(cn2)N3CCN(CC3)C(=O)c4cccs4)Cl
InChI=1S/C19H17ClN4O2S/c20-17-15(13-21-24(19(17)26)14-5-2-1-3-6-14)22-8-10-23(11-9-22)18(25)16-7-4-12-27-16/h1-7,12-13H,8-11H2
WOTWQIXDHBTWHL-UHFFFAOYSA-N
CSID:2231613, http://www.chemspider.com/Chemical-Structure.2231613.html (accessed 04:37, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.11 (Adapted Stein & Brown method) Melting Pt (deg C): 247.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-012 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 149.4 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 645.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Halides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.413E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -13.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5783 Biowin2 (Non-Linear Model) : 0.0937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8531 (months ) Biowin4 (Primary Survey Model) : 3.0911 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2805 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8072 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): 4.36E-008 Pa (3.27E-010 mm Hg) Log Koa (Koawin est ): 14.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.8 Octanol/air (Koa) model: 88.5 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 = 139.6834 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.919 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec Half-Life = 7.045 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 : 1.604E+004 Log Koc: 4.205 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 = 0.478 (BCF = 3.004) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 2.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.097E+011 hours (2.124E+010 days) Half-Life from Model Lake : 5.56E+012 hours (2.317E+011 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 9.37e-005 1.82 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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