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- Double-bond stereo
(5Z)-5-(4-Hydroxy-3-nitrobenzylidene)-3-methyl-2-thioxo-4-imidazolidinone
CN1C(=O)/C(=C/c2ccc(c(c2)[N+](=O)[O-])O)/NC1=S
InChI=1S/C11H9N3O4S/c1-13-10(16)7(12-11(13)19)4-6-2-3-9(15)8(5-6)14(17)18/h2-5,15H,1H3,(H,12,19)/b7-4-
XQSADVAZOQSCQV-DAXSKMNVSA-N
CSID:4552061, http://www.chemspider.com/Chemical-Structure.4552061.html (accessed 00:57, Jul 6, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.12 (Adapted Stein & Brown method) Melting Pt (deg C): 221.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-012 (Modified Grain method) Subcooled liquid VP: 1.06E-009 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): 267.5 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.153E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -10.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8457 Biowin2 (Non-Linear Model) : 0.9440 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3604 (weeks-months) Biowin4 (Primary Survey Model) : 3.7870 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0425 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8724 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): 1.41E-007 Pa (1.06E-009 mm Hg) Log Koa (Koawin est ): 12.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.2 Octanol/air (Koa) model: 0.703 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.8626 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.273 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 365.2 Log Koc: 2.563 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 = 0.906 (BCF = 8.059) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 1.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.318E+008 hours (3.883E+007 days) Half-Life from Model Lake : 1.017E+010 hours (4.236E+008 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.0107 2.13 1000 Water 22.1 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.0954 8.1e+003 0 Persistence Time: 1.38e+003 hr
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