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3-(4-Nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium
c1cc(ccc1c2csc3[n+]2CCN3)[N+](=O)[O-]
InChI=1S/C11H9N3O2S/c15-14(16)9-3-1-8(2-4-9)10-7-17-11-12-5-6-13(10)11/h1-4,7H,5-6H2/p+1
VKVUEAYHLDCFSV-UHFFFAOYSA-O
CSID:3550126, http://www.chemspider.com/Chemical-Structure.3550126.html (accessed 13:09, Jun 3, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.36 (Adapted Stein & Brown method) Melting Pt (deg C): 170.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-007 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 12.55 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 301.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.035E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -9.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0906 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3460 (weeks-months) Biowin4 (Primary Survey Model) : 3.2728 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2912 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3730 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): 0.000656 Pa (4.92E-006 mm Hg) Log Koa (Koawin est ): 12.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00457 Octanol/air (Koa) model: 1.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.142 Mackay model : 0.268 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9322 E-12 cm3/molecule-sec Half-Life = 0.978 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.741 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3016 Log Koc: 3.479 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 = 1.910 (BCF = 81.32) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 8.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.089E+008 hours (4.538E+006 days) Half-Life from Model Lake : 1.188E+009 hours (4.951E+007 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 7.66e-005 23.5 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.659 8.1e+003 0 Persistence Time: 1.83e+003 hr
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