Try beta.chemspider
6-Methyl-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
Cc1ccc(cc1)c2csc(n2)c3cc4cc(ccc4oc3=O)C
InChI=1S/C20H15NO2S/c1-12-3-6-14(7-4-12)17-11-24-19(21-17)16-10-15-9-13(2)5-8-18(15)23-20(16)22/h3-11H,1-2H3
IHAPECVAEZUHBQ-UHFFFAOYSA-N
CSID:2805198, http://www.chemspider.com/Chemical-Structure.2805198.html (accessed 13:52, Apr 23, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.88 (Adapted Stein & Brown method) Melting Pt (deg C): 219.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-008 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): 0.3207 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -9.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8723 Biowin2 (Non-Linear Model) : 0.9709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4529 (weeks-months) Biowin4 (Primary Survey Model) : 3.4586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2188 Biowin6 (MITI Non-Linear Model): 0.0453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5726 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 14.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 40 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6411 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.158 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.027E+005 Log Koc: 5.481 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 = 3.254 (BCF = 1796) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.165E+007 hours (2.152E+006 days) Half-Life from Model Lake : 5.634E+008 hours (2.348E+007 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.00869 0.931 1000 Water 8.34 900 1000 Soil 65.9 1.8e+003 1000 Sediment 25.8 8.1e+003 0 Persistence Time: 2.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight