Try beta.chemspider
- Double-bond stereo
3-{(E)-[(5Z)-3-Methyl-4-oxo-5-(2-thienylmethylene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CN\1C(=O)/C(=C/c2cccs2)/S/C1=N/c3cccc(c3)C(=O)O
InChI=1S/C16H12N2O3S2/c1-18-14(19)13(9-12-6-3-7-22-12)23-16(18)17-11-5-2-4-10(8-11)15(20)21/h2-9H,1H3,(H,20,21)/b13-9-,17-16+
BUFZTYNSBSPLTI-WBCCSYDZSA-N
CSID:4692147, http://www.chemspider.com/Chemical-Structure.4692147.html (accessed 06:22, Jun 1, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.14 (Adapted Stein & Brown method) Melting Pt (deg C): 233.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 63.05 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 325.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.481E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -15.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9706 Biowin2 (Non-Linear Model) : 0.9620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4717 (weeks-months) Biowin4 (Primary Survey Model) : 3.5640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2553 Biowin6 (MITI Non-Linear Model): 0.0393 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2873 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): 2.75E-007 Pa (2.06E-009 mm Hg) Log Koa (Koawin est ): 18.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.9 Octanol/air (Koa) model: 5.15E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9443 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.215 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4827 Log Koc: 3.684 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: 2.37 (estimated) Volatilization from Water: Henry LC: 2.73E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.98E+014 hours (1.658E+013 days) Half-Life from Model Lake : 4.342E+015 hours (1.809E+014 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 1.55e-008 3.31 1000 Water 17.4 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.6e+003 hr
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