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1-(4-Bromobenzyl)-4-nitro-1H-pyrazole-3-carboxamide
c1cc(ccc1Cn2cc(c(n2)C(=O)N)[N+](=O)[O-])Br
InChI=1S/C11H9BrN4O3/c12-8-3-1-7(2-4-8)5-15-6-9(16(18)19)10(14-15)11(13)17/h1-4,6H,5H2,(H2,13,17)
ZTCQXUZQSCJVPC-UHFFFAOYSA-N
CSID:1244067, http://www.chemspider.com/Chemical-Structure.1244067.html (accessed 00:31, Jul 7, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.22 (Adapted Stein & Brown method) Melting Pt (deg C): 201.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 31.17 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 710.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.045E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -12.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3875 Biowin2 (Non-Linear Model) : 0.0430 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1209 (months ) Biowin4 (Primary Survey Model) : 3.3222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1639 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4303 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): 1.45E-005 Pa (1.09E-007 mm Hg) Log Koa (Koawin est ): 15.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.206 Octanol/air (Koa) model: 376 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.882 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2969 E-12 cm3/molecule-sec Half-Life = 1.466 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 394.3 Log Koc: 2.596 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 = 1.155 (BCF = 14.29) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 4.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.569E+011 hours (1.07E+010 days) Half-Life from Model Lake : 2.802E+012 hours (1.168E+011 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 2.9e-007 35.2 1000 Water 15.8 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 2.29e+003 hr
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