Try beta.chemspider
Ethyl 2-({[1-(4-chlorophenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CCOC(=O)c1c(nc(s1)NC(=O)C2CC(=O)N(C2)c3ccc(cc3)Cl)C
InChI=1S/C18H18ClN3O4S/c1-3-26-17(25)15-10(2)20-18(27-15)21-16(24)11-8-14(23)22(9-11)13-6-4-12(19)5-7-13/h4-7,11H,3,8-9H2,1-2H3,(H,20,21,24)
DKQOGEPJBARJOP-UHFFFAOYSA-N
CSID:4998055, http://www.chemspider.com/Chemical-Structure.4998055.html (accessed 07:53, Jun 17, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.98 (Adapted Stein & Brown method) Melting Pt (deg C): 260.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-013 (Modified Grain method) Subcooled liquid VP: 6.17E-011 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): 11.86 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.376E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -14.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0201 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0482 (months ) Biowin4 (Primary Survey Model) : 3.6652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2779 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5377 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): 8.23E-009 Pa (6.17E-011 mm Hg) Log Koa (Koawin est ): 17.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 365 Octanol/air (Koa) model: 7.23E+004 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 = 22.5965 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.680 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4382 Log Koc: 3.642 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.431 (BCF = 26.96) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 4.89E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.418E+013 hours (1.008E+012 days) Half-Life from Model Lake : 2.638E+014 hours (1.099E+013 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 6.71e-006 11.4 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.179 1.3e+004 0 Persistence Time: 2.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight