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2-(1-Methylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-1,3-diphenyl-1,3-propanedione
O=C(c1ccccc1)/C(=C4/Sc3ccc2ccccc2c3N4C)C(=O)c5ccccc5
InChI=1S/C27H19NO2S/c1-28-24-21-15-9-8-10-18(21)16-17-22(24)31-27(28)23(25(29)19-11-4-2-5-12-19)26(30)20-13-6-3-7-14-20/h2-17H,1H3
QTSVNFLYFBJUAZ-UHFFFAOYSA-N
CSID:8356016, http://www.chemspider.com/Chemical-Structure.8356016.html (accessed 05:10, Jul 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.33 (Adapted Stein & Brown method) Melting Pt (deg C): 249.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-013 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 0.01109 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.946E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -10.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6115 Biowin2 (Non-Linear Model) : 0.0753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0119 (months ) Biowin4 (Primary Survey Model) : 2.9169 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2593 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1926 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): 3.6E-008 Pa (2.7E-010 mm Hg) Log Koa (Koawin est ): 16.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83.3 Octanol/air (Koa) model: 6.24E+003 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 = 91.3513 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.405 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 8.589E+005 Log Koc: 5.934 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 = 3.245 (BCF = 1759) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 1.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.705E+008 hours (3.211E+007 days) Half-Life from Model Lake : 8.406E+009 hours (3.502E+008 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.012 2.76 1000 Water 2.15 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 55.3 1.3e+004 0 Persistence Time: 4.85e+003 hr
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