2-(4-Fluorophenyl)-1,5-dimethyl-1,2-dihydro-3H-pyrazol-3-one
Cc1cc(=O)n(n1C)c2ccc(cc2)F
InChI=1S/C11H11FN2O/c1-8-7-11(15)14(13(8)2)10-5-3-9(12)4-6-10/h3-7H,1-2H3
DPSOQADTQNTSSG-UHFFFAOYSA-N
CSID:85679, http://www.chemspider.com/Chemical-Structure.85679.html (accessed 17:58, Mar 28, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.54 (Adapted Stein & Brown method) Melting Pt (deg C): 121.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-005 (Modified Grain method) Subcooled liquid VP: 0.000306 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): 8554 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9385e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.075E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -7.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1606 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3365 (weeks-months) Biowin4 (Primary Survey Model) : 3.5637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1559 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2217 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): 0.0408 Pa (0.000306 mm Hg) Log Koa (Koawin est ): 8.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35E-005 Octanol/air (Koa) model: 4.78E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00265 Mackay model : 0.00585 Octanol/air (Koa) model: 0.00381 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8408 E-12 cm3/molecule-sec Half-Life = 0.449 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.384 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 361.4 Log Koc: 2.558 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 = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 7.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+006 hours (4.514E+004 days) Half-Life from Model Lake : 1.182E+007 hours (4.925E+005 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0102 7.45 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.01e+003 hr
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