Try beta.chemspider
4-[2-(1,3-Benzothiazol-2-yl)-2-(1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2,5-cyclohexadien-1-one
O=C1C=CC(=CC(=C2NC3C=CC=CC=3S2)C2=NC3C=CC=CC=3S2)C=C1
InChI=1S/C22H14N2OS2/c25-15-11-9-14(10-12-15)13-16(21-23-17-5-1-3-7-19(17)26-21)22-24-18-6-2-4-8-20(18)27-22/h1-13,23H
UIQAUFNWTGXRJN-UHFFFAOYSA-N
CSID:5252675, http://www.chemspider.com/Chemical-Structure.5252675.html (accessed 02:09, May 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.03 (Adapted Stein & Brown method) Melting Pt (deg C): 244.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-012 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 0.2582 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.841E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -11.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3366 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1877 (months ) Biowin4 (Primary Survey Model) : 3.1595 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3809 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9647 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): 6.28E-008 Pa (4.71E-010 mm Hg) Log Koa (Koawin est ): 16.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.8 Octanol/air (Koa) model: 7.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.5033 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.070001 E-17 cm3/molecule-sec Half-Life = 0.114 Days (at 7E11 mol/cm3) Half-Life = 2.731 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 : 3.347E+005 Log Koc: 5.525 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 = 3.049 (BCF = 1118) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 6.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.872E+010 hours (7.798E+008 days) Half-Life from Model Lake : 2.042E+011 hours (8.507E+009 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.000744 0.952 1000 Water 6.74 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.29e+003 hr
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