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2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-isopropylacetamide
Cc1c(c(n(n1)CC(=O)NC(C)C)C)[N+](=O)[O-]
InChI=1S/C10H16N4O3/c1-6(2)11-9(15)5-13-8(4)10(14(16)17)7(3)12-13/h6H,5H2,1-4H3,(H,11,15)
IYPYUAVHVLCQFB-UHFFFAOYSA-N
CSID:1057328, http://www.chemspider.com/Chemical-Structure.1057328.html (accessed 21:31, May 3, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.77 (Adapted Stein & Brown method) Melting Pt (deg C): 169.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-007 (Modified Grain method) Subcooled liquid VP: 5.08E-006 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): 550.8 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.298E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -11.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6476 Biowin2 (Non-Linear Model) : 0.7179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2947 (weeks-months) Biowin4 (Primary Survey Model) : 3.4611 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0189 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9884 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): 0.000677 Pa (5.08E-006 mm Hg) Log Koa (Koawin est ): 12.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00443 Octanol/air (Koa) model: 0.895 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.138 Mackay model : 0.262 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.7611 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.5 Log Koc: 2.252 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 = 0.469 (BCF = 2.945) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 2.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.088E+009 hours (1.703E+008 days) Half-Life from Model Lake : 4.46E+010 hours (1.858E+009 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 3.05e-006 5.06 1000 Water 32.5 900 1000 Soil 67.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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