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4-(1-Ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine
CCn1c(cc(c1C)c2csc(n2)N)C
InChI=1S/C11H15N3S/c1-4-14-7(2)5-9(8(14)3)10-6-15-11(12)13-10/h5-6H,4H2,1-3H3,(H2,12,13)
WZPVRKLXVPDCRB-UHFFFAOYSA-N
CSID:4997552, http://www.chemspider.com/Chemical-Structure.4997552.html (accessed 23:21, May 18, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.57 (Adapted Stein & Brown method) Melting Pt (deg C): 149.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-006 (Modified Grain method) Subcooled liquid VP: 3.24E-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): 28.05 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 596.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.827E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -9.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5178 Biowin2 (Non-Linear Model) : 0.2918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4254 (weeks-months) Biowin4 (Primary Survey Model) : 3.2830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0452 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4297 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): 0.00432 Pa (3.24E-005 mm Hg) Log Koa (Koawin est ): 13.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000694 Octanol/air (Koa) model: 4.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0245 Mackay model : 0.0526 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.3733 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4343 Log Koc: 3.638 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.079 (BCF = 119.9) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 6.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.442E+008 hours (6.009E+006 days) Half-Life from Model Lake : 1.573E+009 hours (6.555E+007 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 4.58e-005 1.27 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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