Try beta.chemspider
Ethyl (2-{[4-chloro-3-(1-piperidinylsulfonyl)benzoyl]amino}-1,3-thiazol-4-yl)acetate
CCOC(=O)Cc1csc(n1)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCCCC3)Cl
InChI=1S/C19H22ClN3O5S2/c1-2-28-17(24)11-14-12-29-19(21-14)22-18(25)13-6-7-15(20)16(10-13)30(26,27)23-8-4-3-5-9-23/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,21,22,25)
VEPAWHBPDAGWNW-UHFFFAOYSA-N
CSID:1743927, http://www.chemspider.com/Chemical-Structure.1743927.html (accessed 00:43, May 18, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.24 (Adapted Stein & Brown method) Melting Pt (deg C): 279.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-015 (Modified Grain method) Subcooled liquid VP: 5.4E-012 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): 0.3485 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.484E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -16.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7794 Biowin2 (Non-Linear Model) : 0.8374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9607 (months ) Biowin4 (Primary Survey Model) : 3.3673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0898 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1194 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): 7.2E-010 Pa (5.4E-012 mm Hg) Log Koa (Koawin est ): 20.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E+003 Octanol/air (Koa) model: 8.43E+007 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 = 29.0405 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.420 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 : 6256 Log Koc: 3.796 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.448 (BCF = 280.7) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 8.75E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.454E+015 hours (6.057E+013 days) Half-Life from Model Lake : 1.586E+016 hours (6.608E+014 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 1.33e-006 8.84 1000 Water 8.37 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight