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- Double-bond stereo
Methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-{[2-(4-morpholinyl)ethyl]amino}ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate
C/C(=C/1\C(=NN(C1=O)c2nc3ccccc3s2)CC(=O)OC)/NCCN4CCOCC4
InChI=1S/C21H25N5O4S/c1-14(22-7-8-25-9-11-30-12-10-25)19-16(13-18(27)29-2)24-26(20(19)28)21-23-15-5-3-4-6-17(15)31-21/h3-6,22H,7-13H2,1-2H3/b19-14-
WIMQZKZTDQEQRL-RGEXLXHISA-N
CSID:12267080, http://www.chemspider.com/Chemical-Structure.12267080.html (accessed 19:48, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.65 (Adapted Stein & Brown method) Melting Pt (deg C): 265.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-014 (Modified Grain method) Subcooled liquid VP: 3.44E-011 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): 92.08 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.070E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -20.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3118 Biowin2 (Non-Linear Model) : 0.0229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1202 (months ) Biowin4 (Primary Survey Model) : 3.1823 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0528 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0898 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): 4.59E-009 Pa (3.44E-011 mm Hg) Log Koa (Koawin est ): 22.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 654 Octanol/air (Koa) model: 5.58E+009 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 = 293.5725 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.232 Min 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 : 4.238E+004 Log Koc: 4.627 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.049E-003 L/mol-sec Kb Half-Life at pH 8: 5.424 years Kb Half-Life at pH 7: 54.237 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.427 (BCF = 2.673) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 3.1E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.977E+019 hours (1.657E+018 days) Half-Life from Model Lake : 4.339E+020 hours (1.808E+019 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.36e-011 0.844 1000 Water 35.5 1.44e+003 1000 Soil 64.4 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.47e+003 hr
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