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1-Ethyl-4-{[(1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-1H-pyrazole-3-carboxamide
CCn1cc(c(n1)C(=O)N)NC(=O)c2ccnn2CC
InChI=1S/C12H16N6O2/c1-3-17-7-8(10(16-17)11(13)19)15-12(20)9-5-6-14-18(9)4-2/h5-7H,3-4H2,1-2H3,(H2,13,19)(H,15,20)
BUQDDGUMVSUHRJ-UHFFFAOYSA-N
CSID:3959578, http://www.chemspider.com/Chemical-Structure.3959578.html (accessed 04:54, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.62 (Adapted Stein & Brown method) Melting Pt (deg C): 225.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-011 (Modified Grain method) Subcooled liquid VP: 5.14E-009 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): 2658 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.27e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.924E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -13.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0363 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4802 (weeks-months) Biowin4 (Primary Survey Model) : 3.8600 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2677 Biowin6 (MITI Non-Linear Model): 0.0816 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6931 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): 6.85E-007 Pa (5.14E-009 mm Hg) Log Koa (Koawin est ): 14.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38 Octanol/air (Koa) model: 174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.2026 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.94 (estimated) Volatilization from Water: Henry LC: 3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.244E+012 hours (1.352E+011 days) Half-Life from Model Lake : 3.539E+013 hours (1.475E+012 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 1.01e-006 1.26 1000 Water 41.3 900 1000 Soil 58.6 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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