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- Double-bond stereo
(5Z)-2-[(4-Fluorophenyl)amino]-5-(2-furylmethylene)-1,3-thiazol-4(5H)-one
c1cc(oc1)/C=C\2/C(=O)N=C(S2)Nc3ccc(cc3)F
InChI=1S/C14H9FN2O2S/c15-9-3-5-10(6-4-9)16-14-17-13(18)12(20-14)8-11-2-1-7-19-11/h1-8H,(H,16,17,18)/b12-8-
XCZXXULNZLAVPB-WQLSENKSSA-N
CSID:625168, http://www.chemspider.com/Chemical-Structure.625168.html (accessed 22:39, Jun 15, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.32 (Adapted Stein & Brown method) Melting Pt (deg C): 179.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 60.83 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.451E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -11.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4334 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0202 (months ) Biowin4 (Primary Survey Model) : 3.3369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2221 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1833 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 14.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 27.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5899 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.617E+004 Log Koc: 4.882 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 = 1.440 (BCF = 27.51) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.475E+009 hours (3.114E+008 days) Half-Life from Model Lake : 8.154E+010 hours (3.398E+009 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 1.19e-006 2.46 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.182 1.3e+004 0 Persistence Time: 2.57e+003 hr
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