Try beta.chemspider
- Double-bond stereo
(2-{(E)-[3-(4-Nitrobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid
c1ccc(c(c1)/C=C/2\C(=O)N(C(=O)S2)Cc3ccc(cc3)[N+](=O)[O-])OCC(=O)O
InChI=1S/C19H14N2O7S/c22-17(23)11-28-15-4-2-1-3-13(15)9-16-18(24)20(19(25)29-16)10-12-5-7-14(8-6-12)21(26)27/h1-9H,10-11H2,(H,22,23)/b16-9+
IETLVDGEDXUAKM-CXUHLZMHSA-N
CSID:12982509, http://www.chemspider.com/Chemical-Structure.12982509.html (accessed 22:48, May 19, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.67 (Adapted Stein & Brown method) Melting Pt (deg C): 295.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-016 (Modified Grain method) Subcooled liquid VP: 7.01E-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): 3.986 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Thiazolidinones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.425E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -14.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4498 Biowin2 (Non-Linear Model) : 0.0764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4203 (weeks-months) Biowin4 (Primary Survey Model) : 3.6042 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2662 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1685 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): 9.35E-011 Pa (7.01E-013 mm Hg) Log Koa (Koawin est ): 16.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E+004 Octanol/air (Koa) model: 1.75E+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 = 71.7601 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.789 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 : 998.5 Log Koc: 2.999 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: 2.82 (estimated) Volatilization from Water: Henry LC: 2.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.25E+012 hours (2.188E+011 days) Half-Life from Model Lake : 5.728E+013 hours (2.387E+012 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.00473 2.81 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.214 8.1e+003 0 Persistence Time: 1.7e+003 hr
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