1-(5-Nitro-1,3-thiazol-2-yl)-2-imidazolidinone
c1c(sc(n1)N2CCNC2=O)[N+](=O)[O-]
InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)
RDXLYGJSWZYTFJ-UHFFFAOYSA-N
CSID:5868, http://www.chemspider.com/Chemical-Structure.5868.html (accessed 09:56, Mar 29, 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) = 1.17 Log Kow (Exper. database match) = 0.95 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.66 (Adapted Stein & Brown method) Melting Pt (deg C): 164.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-008 (Modified Grain method) MP (exp database): 260-262 deg C Subcooled liquid VP: 9.47E-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): 2324 log Kow used: 0.95 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 130 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23540 mg/L Wat Sol (Exper. database match) = 130.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.093E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (exp database) Log Kaw used: -12.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3405 Biowin2 (Non-Linear Model) : 0.0730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5562 (weeks-months) Biowin4 (Primary Survey Model) : 3.4303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0650 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2866 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): 0.00126 Pa (9.47E-006 mm Hg) Log Koa (Koawin est ): 13.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00238 Octanol/air (Koa) model: 4.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.079 Mackay model : 0.16 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0930 E-12 cm3/molecule-sec Half-Life = 1.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.096 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.53 Log Koc: 1.597 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 = 0.500 (BCF = 3.162) log Kow used: 0.95 (expkow database) Volatilization from Water: Henry LC: 1.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.651E+010 hours (3.188E+009 days) Half-Life from Model Lake : 8.346E+011 hours (3.478E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.59e-007 36.2 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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