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Methyl 2-amino-5-[4-(2-methyl-2-propanyl)phenyl]-1,3-thiazole-4-carboxylate
CC(C)(C)c1ccc(cc1)c2c(nc(s2)N)C(=O)OC
InChI=1S/C15H18N2O2S/c1-15(2,3)10-7-5-9(6-8-10)12-11(13(18)19-4)17-14(16)20-12/h5-8H,1-4H3,(H2,16,17)
JISUABXAIAEQOR-UHFFFAOYSA-N
CSID:2044096, http://www.chemspider.com/Chemical-Structure.2044096.html (accessed 22:42, Jul 5, 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): 422.66 (Adapted Stein & Brown method) Melting Pt (deg C): 176.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-008 (Modified Grain method) Subcooled liquid VP: 2.32E-006 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): 2.774 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.581E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -10.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3658 Biowin2 (Non-Linear Model) : 0.3395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3506 (weeks-months) Biowin4 (Primary Survey Model) : 3.3959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1364 Biowin6 (MITI Non-Linear Model): 0.0246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3041 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): 0.000309 Pa (2.32E-006 mm Hg) Log Koa (Koawin est ): 14.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0097 Octanol/air (Koa) model: 74.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.437 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1831 E-12 cm3/molecule-sec Half-Life = 1.730 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3131 Log Koc: 3.496 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 = 2.638 (BCF = 434.2) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.73E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.767E+008 hours (2.403E+007 days) Half-Life from Model Lake : 6.291E+009 hours (2.621E+008 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 1.77e-005 41.5 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
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