Try beta.chemspider
4-Chloro-5-(4-morpholinyl)-2-[4-(trifluoromethyl)phenyl]-3(2H)-pyridazinone
c1cc(ccc1C(F)(F)F)n2c(=O)c(c(cn2)N3CCOCC3)Cl
InChI=1S/C15H13ClF3N3O2/c16-13-12(21-5-7-24-8-6-21)9-20-22(14(13)23)11-3-1-10(2-4-11)15(17,18)19/h1-4,9H,5-8H2
HXUVJSLEGOINLK-UHFFFAOYSA-N
CSID:2024451, http://www.chemspider.com/Chemical-Structure.2024451.html (accessed 04:36, Apr 24, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.12 (Adapted Stein & Brown method) Melting Pt (deg C): 183.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-006 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): 103.7 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 911.22 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 : 1.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.045E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -10.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6081 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4546 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6560 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2640 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3330 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 12.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 0.327 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.1058 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.526 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): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2800 Log Koc: 3.447 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 = 0.848 (BCF = 7.052) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 1.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.907E+008 hours (2.461E+007 days) Half-Life from Model Lake : 6.444E+009 hours (2.685E+008 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 1.75e-005 3 1000 Water 23.1 4.32e+003 1000 Soil 76.8 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 3.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight