[1-(4-Fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
Cc1c(cnn1c2ccc(cc2)F)CO
InChI=1S/C11H11FN2O/c1-8-9(7-15)6-13-14(8)11-4-2-10(12)3-5-11/h2-6,15H,7H2,1H3
QJPGMVFNIWHOIY-UHFFFAOYSA-N
CSID:2060913, http://www.chemspider.com/Chemical-Structure.2060913.html (accessed 01:33, Oct 3, 2023)
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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.58 (Adapted Stein & Brown method) Melting Pt (deg C): 115.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-006 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 1576 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.634E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -10.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0528 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4216 (weeks-months) Biowin4 (Primary Survey Model) : 3.6246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3040 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1126 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): 0.00157 Pa (1.18E-005 mm Hg) Log Koa (Koawin est ): 12.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00191 Octanol/air (Koa) model: 0.385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0644 Mackay model : 0.132 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.9484 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.05 Log Koc: 1.978 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 = -0.077 (BCF = 0.8369) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 6.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.206E+009 hours (5.026E+007 days) Half-Life from Model Lake : 1.316E+010 hours (5.483E+008 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 8.17e-006 2.23 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.25e+003 hr
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