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6-Amino-2-{[(3-chloroimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-4(1H)-pyrimidinone
c1ccn2c(c1)nc(c2Cl)CSc3[nH]c(cc(=O)n3)N
InChI=1S/C12H10ClN5OS/c13-11-7(15-9-3-1-2-4-18(9)11)6-20-12-16-8(14)5-10(19)17-12/h1-5H,6H2,(H3,14,16,17,19)
IZLQTTTXLKGKNB-UHFFFAOYSA-N
CSID:598221, http://www.chemspider.com/Chemical-Structure.598221.html (accessed 16:24, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.73 (Adapted Stein & Brown method) Melting Pt (deg C): 262.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-013 (Modified Grain method) Subcooled liquid VP: 4.63E-011 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): 1695 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.747E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -17.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5724 Biowin2 (Non-Linear Model) : 0.0939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3369 (weeks-months) Biowin4 (Primary Survey Model) : 3.2817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1806 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1485 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): 6.17E-009 Pa (4.63E-011 mm Hg) Log Koa (Koawin est ): 18.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 486 Octanol/air (Koa) model: 4.95E+005 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 = 132.3218 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.970 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 2.552E+004 Log Koc: 4.407 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: 0.95 (estimated) Volatilization from Water: Henry LC: 1.08E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.51E+015 hours (3.963E+014 days) Half-Life from Model Lake : 1.037E+017 hours (4.323E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.89e-008 1.92 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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