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- Double-bond stereo
Ethyl 4-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate
CCOC(=O)c1ccc(cc1)N/C(=C/2\C(=NN(C2=O)c3nc4ccccc4s3)C(F)(F)F)/C
InChI=1S/C22H17F3N4O3S/c1-3-32-20(31)13-8-10-14(11-9-13)26-12(2)17-18(22(23,24)25)28-29(19(17)30)21-27-15-6-4-5-7-16(15)33-21/h4-11,26H,3H2,1-2H3/b17-12+
BSQPANPUPZHEJK-SFQUDFHCSA-N
CSID:4751136, http://www.chemspider.com/Chemical-Structure.4751136.html (accessed 10:59, Jul 7, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.76 (Adapted Stein & Brown method) Melting Pt (deg C): 256.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-013 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 0.00438 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.561E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -14.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0583 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6430 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3452 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1665 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): 1.43E-008 Pa (1.07E-010 mm Hg) Log Koa (Koawin est ): 21.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 210 Octanol/air (Koa) model: 2.45E+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 = 83.2632 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.542 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.749E+005 Log Koc: 5.942 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.194E-004 L/mol-sec Kb Half-Life at pH 8: 35.456 years Kb Half-Life at pH 7: 354.562 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.148 (BCF = 1.405e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 4.88E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.613E+013 hours (1.089E+012 days) Half-Life from Model Lake : 2.851E+014 hours (1.188E+013 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 6.97e-007 2.73 1000 Water 0.923 4.32e+003 1000 Soil 57.1 8.64e+003 1000 Sediment 42 3.89e+004 0 Persistence Time: 1.38e+004 hr
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