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4-(1,3-Dimethyl-1H-pyrazol-4-yl)-1,3-thiazol-2-amine
Cc1c(cn(n1)C)c2csc(n2)N
InChI=1S/C8H10N4S/c1-5-6(3-12(2)11-5)7-4-13-8(9)10-7/h3-4H,1-2H3,(H2,9,10)
BAZMMNWMHWSUPN-UHFFFAOYSA-N
CSID:4985828, http://www.chemspider.com/Chemical-Structure.4985828.html (accessed 02:29, Jul 4, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.80 (Adapted Stein & Brown method) Melting Pt (deg C): 146.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-006 (Modified Grain method) Subcooled liquid VP: 8.61E-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): 1498 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.685E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -10.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4760 Biowin2 (Non-Linear Model) : 0.2536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5601 (weeks-months) Biowin4 (Primary Survey Model) : 3.3906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0348 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0839 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): 0.0115 Pa (8.61E-005 mm Hg) Log Koa (Koawin est ): 11.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000261 Octanol/air (Koa) model: 0.201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00935 Mackay model : 0.0205 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.9226 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.586 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.3 Log Koc: 2.159 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 = 0.648 (BCF = 4.443) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.857E+008 hours (2.024E+007 days) Half-Life from Model Lake : 5.299E+009 hours (2.208E+008 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.79e-005 3.17 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.3e+003 hr
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