2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]acetamide
Cc1ccc(cc1)Cn2ccc(n2)NC(=O)Cn3c(c(c(n3)[N+](=O)[O-])Cl)C
InChI=1S/C17H17ClN6O3/c1-11-3-5-13(6-4-11)9-22-8-7-14(20-22)19-15(25)10-23-12(2)16(18)17(21-23)24(26)27/h3-8H,9-10H2,1-2H3,(H,19,20,25)
UNLNFTDKGQECNR-UHFFFAOYSA-N
CSID:860654, http://www.chemspider.com/Chemical-Structure.860654.html (accessed 12:44, Apr 19, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.70 (Adapted Stein & Brown method) Melting Pt (deg C): 247.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-012 (Modified Grain method) Subcooled liquid VP: 3.16E-010 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): 1.935 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.173E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -14.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3945 Biowin2 (Non-Linear Model) : 0.0395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7598 (months ) Biowin4 (Primary Survey Model) : 3.0814 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3734 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6456 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): 4.21E-008 Pa (3.16E-010 mm Hg) Log Koa (Koawin est ): 18.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.2 Octanol/air (Koa) model: 5.08E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.9065 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1973 Log Koc: 3.295 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 = 1.895 (BCF = 78.59) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 2.77E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.168E+013 hours (1.737E+012 days) Half-Life from Model Lake : 4.547E+014 hours (1.894E+013 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 6.31e-007 1.27 1000 Water 9.47 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.587 1.3e+004 0 Persistence Time: 2.8e+003 hr
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