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N-(2-Bromophenyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide
c1ccc(c(c1)NC(=O)Cn2cc(cn2)[N+](=O)[O-])Br
InChI=1S/C11H9BrN4O3/c12-9-3-1-2-4-10(9)14-11(17)7-15-6-8(5-13-15)16(18)19/h1-6H,7H2,(H,14,17)
NCQFVIRMEUZSAU-UHFFFAOYSA-N
CSID:12525165, http://www.chemspider.com/Chemical-Structure.12525165.html (accessed 00:52, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.61 (Adapted Stein & Brown method) Melting Pt (deg C): 199.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 142.2 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 825.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.776E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -12.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.011 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) : -0.0506 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4924 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): 1.79E-005 Pa (1.34E-007 mm Hg) Log Koa (Koawin est ): 14.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.168 Octanol/air (Koa) model: 25.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.931 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7585 E-12 cm3/molecule-sec Half-Life = 1.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.654 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 179.9 Log Koc: 2.255 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 = 0.561 (BCF = 3.637) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 1.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.015E+011 hours (4.23E+009 days) Half-Life from Model Lake : 1.107E+012 hours (4.614E+010 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 8.73e-007 29.3 1000 Water 31.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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