Try beta.chemspider
- Double-bond stereo
(5E)-5-[(2E,4E)-5-(4-Nitrophenyl)-2,4-pentadien-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one
c1cc(ccc1/C=C/C=C/C=C/2\C(=O)NC(=S)S2)[N+](=O)[O-]
InChI=1S/C14H10N2O3S2/c17-13-12(21-14(20)15-13)5-3-1-2-4-10-6-8-11(9-7-10)16(18)19/h1-9H,(H,15,17,20)/b3-1+,4-2+,12-5+
PEBPEACSBWBPRK-IPROBYBISA-N
CSID:4448462, http://www.chemspider.com/Chemical-Structure.4448462.html (accessed 15:26, Jun 14, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.57 (Adapted Stein & Brown method) Melting Pt (deg C): 240.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-012 (Modified Grain method) Subcooled liquid VP: 7.78E-010 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): 19.58 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 729.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.681E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -9.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5011 Biowin2 (Non-Linear Model) : 0.2093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2718 (weeks-months) Biowin4 (Primary Survey Model) : 3.4855 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2321 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6952 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): 1.04E-007 Pa (7.78E-010 mm Hg) Log Koa (Koawin est ): 11.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.9 Octanol/air (Koa) model: 0.226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.8941 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.3541 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.860000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.910000 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.787 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 9.452 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2683 Log Koc: 3.429 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 = 1.373 (BCF = 23.62) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 1.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.036E+007 hours (3.348E+006 days) Half-Life from Model Lake : 8.766E+008 hours (3.653E+007 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0576 1.99 1000 Water 18.7 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.22 8.1e+003 0 Persistence Time: 1.18e+003 hr
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