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- Double-bond stereo
(4E)-2-(1,3-Benzothiazol-2-yl)-4-{1-[(3-hydroxypropyl)amino]ethylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
C/C(=C\1/C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)/NCCCO
InChI=1S/C16H15F3N4O2S/c1-9(20-7-4-8-24)12-13(16(17,18)19)22-23(14(12)25)15-21-10-5-2-3-6-11(10)26-15/h2-3,5-6,20,24H,4,7-8H2,1H3/b12-9+
AFJQWQDLSNHVRK-FMIVXFBMSA-N
CSID:4688892, http://www.chemspider.com/Chemical-Structure.4688892.html (accessed 17:47, May 23, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.90 (Adapted Stein & Brown method) Melting Pt (deg C): 225.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-013 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 5.861 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.726E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -16.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3567 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0212 (months ) Biowin4 (Primary Survey Model) : 3.1915 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0033 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7628 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): 3.72E-009 Pa (2.79E-011 mm Hg) Log Koa (Koawin est ): 19.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 806 Octanol/air (Koa) model: 8.2E+006 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 = 84.0696 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.527 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 : 3.961E+004 Log Koc: 4.598 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 = 1.188 (BCF = 15.41) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.862E+014 hours (3.276E+013 days) Half-Life from Model Lake : 8.577E+015 hours (3.574E+014 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 3.38e-007 2.71 1000 Water 9.64 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.502 1.3e+004 0 Persistence Time: 2.78e+003 hr
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