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Ethyl 4-(2-amino-1,3-thiazol-4-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CCOC(=O)c1c([nH]c(c1c2csc(n2)N)C)C
InChI=1S/C12H15N3O2S/c1-4-17-11(16)10-7(3)14-6(2)9(10)8-5-18-12(13)15-8/h5,14H,4H2,1-3H3,(H2,13,15)
YRVKWQHSNJZHRU-UHFFFAOYSA-N
CSID:10953655, http://www.chemspider.com/Chemical-Structure.10953655.html (accessed 12:50, Jun 14, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.54 (Adapted Stein & Brown method) Melting Pt (deg C): 182.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-008 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 66.08 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2234.1 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 : 1.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.442E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -13.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6715 Biowin2 (Non-Linear Model) : 0.9297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4706 (weeks-months) Biowin4 (Primary Survey Model) : 3.4499 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2528 Biowin6 (MITI Non-Linear Model): 0.0629 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1624 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 16.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 2.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.0485 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1199 Log Koc: 3.079 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.530 (BCF = 33.92) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.23E+011 hours (2.179E+010 days) Half-Life from Model Lake : 5.706E+012 hours (2.377E+011 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 2.71e-008 1.43 1000 Water 13.3 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.242 8.1e+003 0 Persistence Time: 1.76e+003 hr
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