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- Double-bond stereo
4-[(4E)-3-Methyl-5-oxo-4-{4-[(2-thienylcarbonyl)oxy]benzylidene}-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonic acid
CC\1=NN(C(=O)/C1=C/c2ccc(cc2)OC(=O)c3cccs3)c4ccc(cc4)S(=O)(=O)O
InChI=1S/C22H16N2O6S2/c1-14-19(21(25)24(23-14)16-6-10-18(11-7-16)32(27,28)29)13-15-4-8-17(9-5-15)30-22(26)20-3-2-12-31-20/h2-13H,1H3,(H,27,28,29)/b19-13+
RLNSMEANMSZBHF-CPNJWEJPSA-N
CSID:4456774, http://www.chemspider.com/Chemical-Structure.4456774.html (accessed 18:56, Jul 10, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.62 (Adapted Stein & Brown method) Melting Pt (deg C): 301.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-019 (Modified Grain method) Subcooled liquid VP: 1.89E-016 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): 0.1196 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 539.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Hydrazines-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.886E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -16.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4749 Biowin2 (Non-Linear Model) : 0.3560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4463 (weeks-months) Biowin4 (Primary Survey Model) : 3.4224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2188 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5717 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): 2.52E-014 Pa (1.89E-016 mm Hg) Log Koa (Koawin est ): 18.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+008 Octanol/air (Koa) model: 8.26E+005 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 = 43.9550 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.920 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 : 6586 Log Koc: 3.819 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.322E-001 L/mol-sec Kb Half-Life at pH 8: 18.560 days Kb Half-Life at pH 7: 185.602 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.52E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.337E+014 hours (3.474E+013 days) Half-Life from Model Lake : 9.095E+015 hours (3.79E+014 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.0746 4.04 1000 Water 20.7 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.124 8.1e+003 0 Persistence Time: 1.24e+003 hr
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