Try beta.chemspider
6-Nitro-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-indazole
c1ccc(cc1)c2c(n3ccccc3n2)Cn4c5cc(ccc5cn4)[N+](=O)[O-]
InChI=1S/C21H15N5O2/c27-26(28)17-10-9-16-13-22-25(18(16)12-17)14-19-21(15-6-2-1-3-7-15)23-20-8-4-5-11-24(19)20/h1-13H,14H2
ZEUBOWIOSAAXBU-UHFFFAOYSA-N
CSID:3975801, http://www.chemspider.com/Chemical-Structure.3975801.html (accessed 01:30, Jul 6, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 763.12 (Adapted Stein & Brown method) Melting Pt (deg C): 335.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-022 (Modified Grain method) Subcooled liquid VP: 8.25E-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): 2.017 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.968E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -23.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6993 Biowin2 (Non-Linear Model) : 0.3889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4027 (weeks-months) Biowin4 (Primary Survey Model) : 3.3182 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3479 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6314 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): 1.1E-016 Pa (8.25E-019 mm Hg) Log Koa (Koawin est ): 25.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E+010 Octanol/air (Koa) model: 1.2E+013 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 = 81.7983 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.569 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 : 9.545E+005 Log Koc: 5.980 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 = 1.332 (BCF = 21.47) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 2.18E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.169E+021 hours (2.154E+020 days) Half-Life from Model Lake : 5.639E+022 hours (2.349E+021 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 5.43e-006 3.14 1000 Water 14.8 900 1000 Soil 85 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 1.7e+003 hr
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