Try beta.chemspider
Methyl 4-amino-3-phenyl-1,2-thiazole-5-carboxylate
COC(=O)C1=C(C(=NS1)C2=CC=CC=C2)N
InChI=1S/C11H10N2O2S/c1-15-11(14)10-8(12)9(13-16-10)7-5-3-2-4-6-7/h2-6H,12H2,1H3
BCLABDHRUQOVHX-UHFFFAOYSA-N
CSID:10541826, http://www.chemspider.com/Chemical-Structure.10541826.html (accessed 15:20, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.84 (Adapted Stein & Brown method) Melting Pt (deg C): 149.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.9E-007 (Modified Grain method) Subcooled liquid VP: 1.64E-005 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): 1071 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4855.2 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 : 7.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.562E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -9.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7045 Biowin2 (Non-Linear Model) : 0.9748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7087 (weeks-months) Biowin4 (Primary Survey Model) : 3.6352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2427 Biowin6 (MITI Non-Linear Model): 0.0834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3916 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): 0.00219 Pa (1.64E-005 mm Hg) Log Koa (Koawin est ): 11.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00137 Octanol/air (Koa) model: 0.0384 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0472 Mackay model : 0.0989 Octanol/air (Koa) model: 0.754 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0049 E-12 cm3/molecule-sec Half-Life = 2.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 447.9 Log Koc: 2.651 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 = 0.590 (BCF = 3.89) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 7.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.196E+008 hours (4.985E+006 days) Half-Life from Model Lake : 1.305E+009 hours (5.438E+007 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 8.56e-005 51.3 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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