5-Amino-4-chloro-2-phenyl-3(2H)-pyridazinone
c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl
InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
WYKYKTKDBLFHCY-UHFFFAOYSA-N
CSID:14790, http://www.chemspider.com/Chemical-Structure.14790.html (accessed 19:29, Apr 18, 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) = 0.76 Log Kow (Exper. database match) = 1.14 Exper. Ref: Braumann,T & Grimme,LH (1981) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.24 (Adapted Stein & Brown method) Melting Pt (deg C): 154.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-007 (Modified Grain method) MP (exp database): 205 deg C VP (exp database): 4.50E-07 mm Hg at 20 deg C Subcooled liquid VP: 2.71E-005 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3585 log Kow used: 1.14 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 400 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33811 mg/L Wat Sol (Exper. database match) = 400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) 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 : 6.54E-012 atm-m3/mole Group Method: Incomplete Exper Database: 3.33E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.392E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (exp database) Log Kaw used: -7.866 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8126 Biowin2 (Non-Linear Model) : 0.7145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5826 (weeks-months) Biowin4 (Primary Survey Model) : 3.4755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1406 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7792 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): 0.00361 Pa (2.71E-005 mm Hg) Log Koa (Koawin est ): 9.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00083 Octanol/air (Koa) model: 0.000249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0291 Mackay model : 0.0623 Octanol/air (Koa) model: 0.0195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.2075 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.192 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0457 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 270.1 Log Koc: 2.432 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 = 0.178 (BCF = 1.506) log Kow used: 1.14 (expkow database) Volatilization from Water: Henry LC: 3.33E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.618E+006 hours (1.091E+005 days) Half-Life from Model Lake : 2.856E+007 hours (1.19E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00481 6.15 1000 Water 39 900 1000 Soil 60.9 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.07e+003 hr
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