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- Double-bond stereo
N'-[(E)-(5-Isopropyl-4-methoxy-2-methylphenyl)methylene]-2-(2-{[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-4-yl)acetohydrazide
FC(F)(F)c1cc(ccc1)Nc2nc(cs2)CC(=O)N/N=C/c3cc(c(OC)cc3C)C(C)C
InChI=1S/C24H25F3N4O2S/c1-14(2)20-9-16(15(3)8-21(20)33-4)12-28-31-22(32)11-19-13-34-23(30-19)29-18-7-5-6-17(10-18)24(25,26)27/h5-10,12-14H,11H2,1-4H3,(H,29,30)(H,31,32)/b28-12+
XCMGWTFSVVFPQK-KVSWJAHQSA-N
CSID:7916483, http://www.chemspider.com/Chemical-Structure.7916483.html (accessed 15:33, May 21, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.97 (Adapted Stein & Brown method) Melting Pt (deg C): 260.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-013 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 0.001611 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.012E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -14.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0558 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1845 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6287 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6325 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7123 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): 8.73E-009 Pa (6.55E-011 mm Hg) Log Koa (Koawin est ): 21.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 344 Octanol/air (Koa) model: 9.64E+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 = 115.0522 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.116 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.559E+006 Log Koc: 6.932 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 = 4.447 (BCF = 2.798e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 2.98E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.352E+013 hours (1.813E+012 days) Half-Life from Model Lake : 4.747E+014 hours (1.978E+013 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 6.82e-007 2.23 1000 Water 0.735 4.32e+003 1000 Soil 54.6 8.64e+003 1000 Sediment 44.7 3.89e+004 0 Persistence Time: 1.44e+004 hr
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