Try beta.chemspider
Methyl 2-[3-hydroxy-5-(4-methoxyphenyl)-4-(5-methyl-2-furoyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Cc1ccc(o1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)c4nc(c(s4)C(=O)OC)C)O
InChI=1S/C23H20N2O7S/c1-11-5-10-15(32-11)18(26)16-17(13-6-8-14(30-3)9-7-13)25(21(28)19(16)27)23-24-12(2)20(33-23)22(29)31-4/h5-10,17,27H,1-4H3
BLJDDWYCSKVISM-UHFFFAOYSA-N
CSID:2596598, http://www.chemspider.com/Chemical-Structure.2596598.html (accessed 13:59, Apr 26, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.88 (Adapted Stein & Brown method) Melting Pt (deg C): 282.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-018 (Modified Grain method) Subcooled liquid VP: 3.84E-015 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): 1.6 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.58E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.084E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -17.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3157 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1796 (months ) Biowin4 (Primary Survey Model) : 3.6535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3862 Biowin6 (MITI Non-Linear Model): 0.0537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0832 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): 5.12E-013 Pa (3.84E-015 mm Hg) Log Koa (Koawin est ): 20.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E+006 Octanol/air (Koa) model: 1.37E+008 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 = 143.6839 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.893 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 373.3 Log Koc: 2.572 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.031 (BCF = 10.75) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 9.58E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.323E+016 hours (5.512E+014 days) Half-Life from Model Lake : 1.443E+017 hours (6.013E+015 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.000219 1.66 1000 Water 9.56 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.55 1.3e+004 0 Persistence Time: 2.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight