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- Double-bond stereo
(2Z)-N-Allyl-3-(cyclopentylideneamino)-4-(2-fluorophenyl)-1,3-thiazol-2(3H)-imine
Fc3ccccc3C\2=C\S\C(=N/C\C=C)N/2\N=C1/CCCC1
InChI=1S/C17H18FN3S/c1-2-11-19-17-21(20-13-7-3-4-8-13)16(12-22-17)14-9-5-6-10-15(14)18/h2,5-6,9-10,12H,1,3-4,7-8,11H2/b19-17-
QFKPRFAVBAKIMR-ZPHPHTNESA-N
CSID:7410403, http://www.chemspider.com/Chemical-Structure.7410403.html (accessed 23:53, Jul 6, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.15 (Adapted Stein & Brown method) Melting Pt (deg C): 149.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-007 (Modified Grain method) Subcooled liquid VP: 7.79E-006 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): 0.03929 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.468E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -6.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2126 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0952 (months ) Biowin4 (Primary Survey Model) : 3.4061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0229 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2938 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): 0.00104 Pa (7.79E-006 mm Hg) Log Koa (Koawin est ): 12.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00289 Octanol/air (Koa) model: 2.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0945 Mackay model : 0.188 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9877 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.476 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 Hrs Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.298E+006 Log Koc: 6.113 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 = 4.173 (BCF = 1.489e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 5.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.818E+005 hours (7574 days) Half-Life from Model Lake : 1.983E+006 hours (8.264E+004 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.00936 2.18 1000 Water 1.95 1.44e+003 1000 Soil 41.3 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 4.98e+003 hr
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