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4,4'-({3-Ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methylene)bis(3-methyl-1H-pyrazol-5-ol)
CCOc1cc(ccc1OCc2ccc(cc2)F)C(c3c(n[nH]c3O)C)c4c(n[nH]c4O)C
InChI=1S/C24H25FN4O4/c1-4-32-19-11-16(7-10-18(19)33-12-15-5-8-17(25)9-6-15)22(20-13(2)26-28-23(20)30)21-14(3)27-29-24(21)31/h5-11,22H,4,12H2,1-3H3,(H2,26,28,30)(H2,27,29,31)
FIZUUOXAFRDYJT-UHFFFAOYSA-N
CSID:3868826, http://www.chemspider.com/Chemical-Structure.3868826.html (accessed 08:39, May 21, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.33 (Adapted Stein & Brown method) Melting Pt (deg C): 309.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-017 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 16.83 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6644e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.430E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -18.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0406 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6012 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2941 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5564 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2227 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): 1.41E-011 Pa (1.06E-013 mm Hg) Log Koa (Koawin est ): 20.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+005 Octanol/air (Koa) model: 1.69E+008 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 = 244.3891 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 8.171E+005 Log Koc: 5.912 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 = 1.042 (BCF = 11) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 6.47E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.925E+017 hours (8.021E+015 days) Half-Life from Model Lake : 2.1E+018 hours (8.75E+016 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 4.66e-007 0.671 1000 Water 16.8 4.32e+003 1000 Soil 83.1 8.64e+003 1000 Sediment 0.0989 3.89e+004 0 Persistence Time: 3.81e+003 hr
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