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- Double-bond stereo
(5Z)-2-(4-Morpholinyl)-5-(4-nitrobenzylidene)-1,3-thiazol-4(5H)-one
c1cc(ccc1/C=C\2/C(=O)N=C(S2)N3CCOCC3)[N+](=O)[O-]
InChI=1S/C14H13N3O4S/c18-13-12(9-10-1-3-11(4-2-10)17(19)20)22-14(15-13)16-5-7-21-8-6-16/h1-4,9H,5-8H2/b12-9-
PATZYQRIEFIBTD-XFXZXTDPSA-N
CSID:626003, http://www.chemspider.com/Chemical-Structure.626003.html (accessed 09:27, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.22 (Adapted Stein & Brown method) Melting Pt (deg C): 205.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-010 (Modified Grain method) Subcooled liquid VP: 6.48E-008 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): 483.9 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2536.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.868E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -14.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0569 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3152 (weeks-months) Biowin4 (Primary Survey Model) : 3.2689 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3060 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5705 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): 8.64E-006 Pa (6.48E-008 mm Hg) Log Koa (Koawin est ): 16.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.347 Octanol/air (Koa) model: 2.51E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.1631 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 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 Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.017E+004 Log Koc: 4.008 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 = 0.112 (BCF = 1.295) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 2.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.889E+013 hours (1.621E+012 days) Half-Life from Model Lake : 4.243E+014 hours (1.768E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 6.75e-009 1.33 1000 Water 40.1 900 1000 Soil 59.9 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.06e+003 hr
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