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2-Methoxy-6-nitro-4-{(Z)-[4-oxo-3-(3-pyridinylmethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}phenolate
S=C1S/C(C(=O)N1Cc2cnccc2)=C\c3cc([N+]([O-])=O)c([O-])c(OC)c3
InChI=1S/C17H13N3O5S2/c1-25-13-6-11(5-12(15(13)21)20(23)24)7-14-16(22)19(17(26)27-14)9-10-3-2-4-18-8-10/h2-8,21H,9H2,1H3/p-1/b14-7-
XREUQVBPRDTMRU-AUWJEWJLSA-M
CSID:5393376, http://www.chemspider.com/Chemical-Structure.5393376.html (accessed 10:55, May 11, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.04 (Adapted Stein & Brown method) Melting Pt (deg C): 275.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-015 (Modified Grain method) Subcooled liquid VP: 6.23E-013 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): 1653 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.500E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -14.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5537 Biowin2 (Non-Linear Model) : 0.2653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8679 (months ) Biowin4 (Primary Survey Model) : 3.4608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3228 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2209 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): 8.31E-011 Pa (6.23E-013 mm Hg) Log Koa (Koawin est ): 16.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E+004 Octanol/air (Koa) model: 1.06E+004 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 = 54.0495 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.375 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.488E+004 Log Koc: 4.173 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 = 0.694 (BCF = 4.948) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 3.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.204E+013 hours (1.335E+012 days) Half-Life from Model Lake : 3.496E+014 hours (1.456E+013 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.0008 3.49 1000 Water 27.5 1.44e+003 1000 Soil 72.4 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.71e+003 hr
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