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- Double-bond stereo
(4Z)-4-[(1-Acetyl-3-phenyl-1H-pyrazol-4-yl)methylene]-2-(4-bromophenyl)-1,3-oxazol-5(4H)-one
CC(=O)n1cc(c(n1)c2ccccc2)/C=C\3/C(=O)OC(=N3)c4ccc(cc4)Br
InChI=1S/C21H14BrN3O3/c1-13(26)25-12-16(19(24-25)14-5-3-2-4-6-14)11-18-21(27)28-20(23-18)15-7-9-17(22)10-8-15/h2-12H,1H3/b18-11-
WOKQBTIRPAFUPA-WQRHYEAKSA-N
CSID:914767, http://www.chemspider.com/Chemical-Structure.914767.html (accessed 23:54, Jun 5, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.49 (Adapted Stein & Brown method) Melting Pt (deg C): 252.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86E-013 (Modified Grain method) Subcooled liquid VP: 1.76E-010 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): 0.2425 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.387E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -9.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7318 Biowin2 (Non-Linear Model) : 0.7339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2613 (weeks-months) Biowin4 (Primary Survey Model) : 3.2986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0135 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1187 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): 2.35E-008 Pa (1.76E-010 mm Hg) Log Koa (Koawin est ): 14.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 128 Octanol/air (Koa) model: 72.3 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 = 47.3901 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.708 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.147E+004 Log Koc: 4.332 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 = 2.794 (BCF = 622.1) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 2.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.246E+008 hours (1.769E+007 days) Half-Life from Model Lake : 4.632E+009 hours (1.93E+008 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.0688 3.83 1000 Water 12.3 900 1000 Soil 77.5 1.8e+003 1000 Sediment 10.1 8.1e+003 0 Persistence Time: 1.52e+003 hr
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