Try beta.chemspider
2-Methyl-4-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}quinoline
Cc1cc(c2ccccc2n1)c3nc(on3)Cn4cc(cn4)[N+](=O)[O-]
InChI=1S/C16H12N6O3/c1-10-6-13(12-4-2-3-5-14(12)18-10)16-19-15(25-20-16)9-21-8-11(7-17-21)22(23)24/h2-8H,9H2,1H3
APTDJHUTGJVIKW-UHFFFAOYSA-N
CSID:1240760, http://www.chemspider.com/Chemical-Structure.1240760.html (accessed 15:19, Jun 16, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.97 (Adapted Stein & Brown method) Melting Pt (deg C): 217.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-010 (Modified Grain method) Subcooled liquid VP: 1.45E-008 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): 31.75 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 985.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.770E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -13.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3371 Biowin2 (Non-Linear Model) : 0.0242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2115 (months ) Biowin4 (Primary Survey Model) : 3.1856 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4327 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4251 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): 1.93E-006 Pa (1.45E-008 mm Hg) Log Koa (Koawin est ): 15.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55 Octanol/air (Koa) model: 1.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6872 E-12 cm3/molecule-sec Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.927 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.119E+004 Log Koc: 4.494 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 = 1.088 (BCF = 12.24) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.099E+011 hours (3.791E+010 days) Half-Life from Model Lake : 9.926E+012 hours (4.136E+011 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 6.49e-007 7.85 1000 Water 17.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.21e+003 hr
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