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2-(3-Nitro-1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)acetamide
c1cc(cnc1)CNC(=O)Cn2ccc(n2)[N+](=O)[O-]
InChI=1S/C11H11N5O3/c17-11(13-7-9-2-1-4-12-6-9)8-15-5-3-10(14-15)16(18)19/h1-6H,7-8H2,(H,13,17)
JYVRUBOFLHMDMG-UHFFFAOYSA-N
CSID:1056690, http://www.chemspider.com/Chemical-Structure.1056690.html (accessed 14:54, 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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.95 (Adapted Stein & Brown method) Melting Pt (deg C): 193.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.01E-009 (Modified Grain method) Subcooled liquid VP: 2.94E-007 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): 7621 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.260E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -15.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3737 Biowin2 (Non-Linear Model) : 0.1037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1839 (months ) Biowin4 (Primary Survey Model) : 3.5491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1165 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1413 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): 3.92E-005 Pa (2.94E-007 mm Hg) Log Koa (Koawin est ): 15.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0765 Octanol/air (Koa) model: 590 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.734 Mackay model : 0.86 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4486 E-12 cm3/molecule-sec Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.308 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 902.4 Log Koc: 2.955 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: 0.03 (estimated) Volatilization from Water: Henry LC: 1.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.682E+013 hours (3.617E+012 days) Half-Life from Model Lake : 9.471E+014 hours (3.946E+013 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 6.13e-010 16.6 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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