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5-Methyl-3-(3-methylbutyl)-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanone
Cc1ccc(cc1)Nc2nc(cs2)C3(CC(C(=O)O3)CCC(C)C)C
InChI=1S/C20H26N2O2S/c1-13(2)5-8-15-11-20(4,24-18(15)23)17-12-25-19(22-17)21-16-9-6-14(3)7-10-16/h6-7,9-10,12-13,15H,5,8,11H2,1-4H3,(H,21,22)
RHVNGYYWNZQCCU-UHFFFAOYSA-N
CSID:2138446, http://www.chemspider.com/Chemical-Structure.2138446.html (accessed 01:52, Apr 27, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.66 (Adapted Stein & Brown method) Melting Pt (deg C): 206.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-010 (Modified Grain method) Subcooled liquid VP: 5.62E-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): 0.667 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.710E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -9.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3880 Biowin2 (Non-Linear Model) : 0.2581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1252 (months ) Biowin4 (Primary Survey Model) : 3.2291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0634 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8862 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): 7.49E-006 Pa (5.62E-008 mm Hg) Log Koa (Koawin est ): 14.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.4 Octanol/air (Koa) model: 33.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.0453 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.926E+004 Log Koc: 4.840 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 = 2.831 (BCF = 678) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 6.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.597E+008 hours (6.656E+006 days) Half-Life from Model Lake : 1.743E+009 hours (7.261E+007 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.000663 1.34 1000 Water 7.54 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.17 1.3e+004 0 Persistence Time: 3.1e+003 hr
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