N-(3-Chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
Cn1c(c(cn1)[N+](=O)[O-])C(=O)Nc2cccc(c2)Cl
InChI=1S/C11H9ClN4O3/c1-15-10(9(6-13-15)16(18)19)11(17)14-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,14,17)
YPQGBUDGIYUDHY-UHFFFAOYSA-N
CSID:646668, http://www.chemspider.com/Chemical-Structure.646668.html (accessed 17:41, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.60 (Adapted Stein & Brown method) Melting Pt (deg C): 194.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-009 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 55.74 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 246.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.962E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -11.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3366 Biowin2 (Non-Linear Model) : 0.0568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1485 (months ) Biowin4 (Primary Survey Model) : 3.3745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1361 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9049 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): 3.57E-005 Pa (2.68E-007 mm Hg) Log Koa (Koawin est ): 14.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.084 Octanol/air (Koa) model: 30.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.752 Mackay model : 0.87 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7380 E-12 cm3/molecule-sec Half-Life = 0.911 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.27 Log Koc: 1.828 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 = 1.162 (BCF = 14.51) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 5.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.879E+010 hours (7.829E+008 days) Half-Life from Model Lake : 2.05E+011 hours (8.541E+009 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 1.63e-006 21.9 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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