Try beta.chemspider
2-(2,6-Dichloro-4-fluorophenoxy)-N-{3-[6-(4-methyl-1-piperazinyl)-3-pyridazinyl]phenyl}acetamide
CN1CCN(CC1)c2ccc(nn2)c3cccc(c3)NC(=O)COc4c(cc(cc4Cl)F)Cl
InChI=1S/C23H22Cl2FN5O2/c1-30-7-9-31(10-8-30)21-6-5-20(28-29-21)15-3-2-4-17(11-15)27-22(32)14-33-23-18(24)12-16(26)13-19(23)25/h2-6,11-13H,7-10,14H2,1H3,(H,27,32)
FRCUQWYEFOYJEX-UHFFFAOYSA-N
CSID:20930608, http://www.chemspider.com/Chemical-Structure.20930608.html (accessed 04:11, May 1, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.97 (Adapted Stein & Brown method) Melting Pt (deg C): 295.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-016 (Modified Grain method) Subcooled liquid VP: 6.47E-013 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): 0.08855 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.956 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.554E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -18.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7292 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6735 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5296 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3703 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8051 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): 8.63E-011 Pa (6.47E-013 mm Hg) Log Koa (Koawin est ): 22.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+004 Octanol/air (Koa) model: 1.17E+010 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 = 149.2400 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.788E+005 Log Koc: 5.252 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 = 2.879 (BCF = 756.9) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 2.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.662E+016 hours (2.359E+015 days) Half-Life from Model Lake : 6.176E+017 hours (2.573E+016 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 1.08e-007 1.72 1000 Water 3.41 4.32e+003 1000 Soil 89.2 8.64e+003 1000 Sediment 7.42 3.89e+004 0 Persistence Time: 8.78e+003 hr
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