5-{4-[(2-Hydroxyethyl)sulfanyl]-3-nitrobenzylidene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
c1cc(c(cc1C=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-])SCCO
InChI=1S/C13H11N3O5S2/c17-3-4-23-10-2-1-7(6-9(10)16(20)21)5-8-11(18)14-13(22)15-12(8)19/h1-2,5-6,17H,3-4H2,(H2,14,15,18,19,22)
ASMTZBMELCIDJV-UHFFFAOYSA-N
CSID:4267403, http://www.chemspider.com/Chemical-Structure.4267403.html (accessed 09:12, Mar 28, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.79 (Adapted Stein & Brown method) Melting Pt (deg C): 302.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-019 (Modified Grain method) Subcooled liquid VP: 1.73E-016 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): 273.4 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 191.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.347E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -17.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8533 Biowin2 (Non-Linear Model) : 0.8790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3002 (weeks-months) Biowin4 (Primary Survey Model) : 3.7698 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0173 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6888 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): 2.31E-014 Pa (1.73E-016 mm Hg) Log Koa (Koawin est ): 18.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+008 Octanol/air (Koa) model: 1.07E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.2440 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.541 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.9 Log Koc: 1.555 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 = -0.498 (BCF = 0.3176) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 7.25E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.518E+016 hours (6.325E+014 days) Half-Life from Model Lake : 1.656E+017 hours (6.9E+015 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0104 4.6 1000 Water 39.5 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.05e+003 hr
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