Try beta.chemspider
4-Chloro-5-(dimethylamino)-2-phenyl-3(2H)-pyridazinone
CN(C)c1cnn(c(=O)c1Cl)c2ccccc2
InChI=1S/C12H12ClN3O/c1-15(2)10-8-14-16(12(17)11(10)13)9-6-4-3-5-7-9/h3-8H,1-2H3
HMJHBWNOBINIKP-UHFFFAOYSA-N
CSID:69717, http://www.chemspider.com/Chemical-Structure.69717.html (accessed 08:52, Apr 23, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.95 (Adapted Stein & Brown method) Melting Pt (deg C): 150.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-006 (Modified Grain method) Subcooled liquid VP: 1.92E-005 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): 1414 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8649.5 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 : 3.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.347E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -8.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4401 Biowin2 (Non-Linear Model) : 0.0566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2414 (months ) Biowin4 (Primary Survey Model) : 3.1038 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0601 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6321 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): 0.00256 Pa (1.92E-005 mm Hg) Log Koa (Koawin est ): 10.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 0.00513 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0406 Mackay model : 0.0857 Octanol/air (Koa) model: 0.291 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.7371 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.463 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): 0.0632 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 942.7 Log Koc: 2.974 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 = 0.405 (BCF = 2.539) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 3.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.937E+007 hours (1.224E+006 days) Half-Life from Model Lake : 3.204E+008 hours (1.335E+007 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00031 2.88 1000 Water 36.1 1.44e+003 1000 Soil 63.8 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight