Try beta.chemspider
Ethyl (2-{[(2-naphthyloxy)acetyl]amino}-1,3-thiazol-4-yl)acetate
CCOC(=O)Cc1csc(n1)NC(=O)COc2ccc3ccccc3c2
InChI=1S/C19H18N2O4S/c1-2-24-18(23)10-15-12-26-19(20-15)21-17(22)11-25-16-8-7-13-5-3-4-6-14(13)9-16/h3-9,12H,2,10-11H2,1H3,(H,20,21,22)
NHFJDFPALCFZLB-UHFFFAOYSA-N
CSID:2398258, http://www.chemspider.com/Chemical-Structure.2398258.html (accessed 17:44, May 23, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.79 (Adapted Stein & Brown method) Melting Pt (deg C): 239.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-012 (Modified Grain method) Subcooled liquid VP: 9.74E-010 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): 0.9272 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.486E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -14.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1421 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3336 (weeks-months) Biowin4 (Primary Survey Model) : 3.7563 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3850 Biowin6 (MITI Non-Linear Model): 0.1420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2947 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): 1.3E-007 Pa (9.74E-010 mm Hg) Log Koa (Koawin est ): 19.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.1 Octanol/air (Koa) model: 2.81E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.4390 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6333 Log Koc: 3.802 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 = 2.637 (BCF = 433.3) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 4.58E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.46E+013 hours (1.025E+012 days) Half-Life from Model Lake : 2.684E+014 hours (1.118E+013 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 4.67e-007 1.24 1000 Water 10.4 900 1000 Soil 84.3 1.8e+003 1000 Sediment 5.28 8.1e+003 0 Persistence Time: 1.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight