Try beta.chemspider
Ethyl {2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazol-4-yl}acetate
CCOC(=O)Cc1csc(n1)NC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C17H20N2O6S/c1-5-25-14(20)8-11-9-26-17(18-11)19-16(21)10-6-12(22-2)15(24-4)13(7-10)23-3/h6-7,9H,5,8H2,1-4H3,(H,18,19,21)
ZGNLTHUCENPHSX-UHFFFAOYSA-N
CSID:4321168, http://www.chemspider.com/Chemical-Structure.4321168.html (accessed 13:59, May 11, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.19 (Adapted Stein & Brown method) Melting Pt (deg C): 228.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-011 (Modified Grain method) Subcooled liquid VP: 3.93E-009 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): 27.4 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.732E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -16.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4012 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1953 (months ) Biowin4 (Primary Survey Model) : 3.8961 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6565 Biowin6 (MITI Non-Linear Model): 0.3981 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2737 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): 5.24E-007 Pa (3.93E-009 mm Hg) Log Koa (Koawin est ): 19.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73 Octanol/air (Koa) model: 3.32E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1237 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 507.9 Log Koc: 2.706 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 = 1.256 (BCF = 18.02) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 6.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.821E+015 hours (7.589E+013 days) Half-Life from Model Lake : 1.987E+016 hours (8.279E+014 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 1.22e-009 2.79 1000 Water 14.2 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight