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5-Amino-3-{3-[methyl(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propyl}-1H-pyrazole-4-carbonitrile
CN(CCCc1c(c([nH]n1)N)C#N)c2c(n3ccsc3n2)[N+](=O)[O-]
InChI=1S/C13H14N8O2S/c1-19(4-2-3-9-8(7-14)10(15)18-17-9)11-12(21(22)23)20-5-6-24-13(20)16-11/h5-6H,2-4H2,1H3,(H3,15,17,18)
ZYZUEOMGCIQNJD-UHFFFAOYSA-N
CSID:16902694, http://www.chemspider.com/Chemical-Structure.16902694.html (accessed 23:32, May 19, 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) = -0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 776.95 (Adapted Stein & Brown method) Melting Pt (deg C): 341.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-023 (Modified Grain method) Subcooled liquid VP: 2.9E-019 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): 1.37e+004 log Kow used: -0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1056.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.382E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.69 (KowWin est) Log Kaw used: -29.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5053 Biowin2 (Non-Linear Model) : 0.3061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8868 (months ) Biowin4 (Primary Survey Model) : 2.8179 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4385 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2945 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): 3.87E-017 Pa (2.9E-019 mm Hg) Log Koa (Koawin est ): 28.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+010 Octanol/air (Koa) model: 1.73E+016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.1180 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1184 Log Koc: 3.073 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 = 0.500 (BCF = 3.162) log Kow used: -0.69 (estimated) Volatilization from Water: Henry LC: 7.09E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+028 hours (6.404E+026 days) Half-Life from Model Lake : 1.677E+029 hours (6.986E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.6e-012 3.83 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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