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N,N-Diethyl-1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
CCN(CC)C(=O)c1c(c(n(n1)C)C)[N+](=O)[O-]
InChI=1S/C10H16N4O3/c1-5-13(6-2)10(15)8-9(14(16)17)7(3)12(4)11-8/h5-6H2,1-4H3
WGSVPDMMFKEEED-UHFFFAOYSA-N
CSID:3957023, http://www.chemspider.com/Chemical-Structure.3957023.html (accessed 12:49, Apr 25, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.26 (Adapted Stein & Brown method) Melting Pt (deg C): 154.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-006 (Modified Grain method) Subcooled liquid VP: 3.29E-005 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): 795.6 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4809.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.238E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -10.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5929 Biowin2 (Non-Linear Model) : 0.5883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3696 (weeks-months) Biowin4 (Primary Survey Model) : 3.5296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0779 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5044 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): 0.00439 Pa (3.29E-005 mm Hg) Log Koa (Koawin est ): 11.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000684 Octanol/air (Koa) model: 0.107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0241 Mackay model : 0.0519 Octanol/air (Koa) model: 0.895 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2654 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.038 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.66 Log Koc: 1.797 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 = 0.325 (BCF = 2.114) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 1.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.563E+008 hours (3.151E+007 days) Half-Life from Model Lake : 8.25E+009 hours (3.438E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 1.49e-005 4.33 1000 Water 36 900 1000 Soil 63.9 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.13e+003 hr
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