Try beta.chemspider
7-Bromo-1-methyl-5-nitro-1H-indazole
Cn1c2c(cc(cc2Br)[N+](=O)[O-])cn1
InChI=1S/C8H6BrN3O2/c1-11-8-5(4-10-11)2-6(12(13)14)3-7(8)9/h2-4H,1H3
RHSIGKSUVLBLOF-UHFFFAOYSA-N
CSID:21267858, http://www.chemspider.com/Chemical-Structure.21267858.html (accessed 14:21, Aug 1, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.52 (Adapted Stein & Brown method) Melting Pt (deg C): 138.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-006 (Modified Grain method) Subcooled liquid VP: 0.000122 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): 66.7 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 291.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.450E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -6.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2103 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3277 (weeks-months) Biowin4 (Primary Survey Model) : 3.2164 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0454 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2562 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): 0.0163 Pa (0.000122 mm Hg) Log Koa (Koawin est ): 8.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000184 Octanol/air (Koa) model: 0.000153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00662 Mackay model : 0.0145 Octanol/air (Koa) model: 0.0121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7340 E-12 cm3/molecule-sec Half-Life = 6.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 74.021 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 340.4 Log Koc: 2.532 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 = 1.217 (BCF = 16.48) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 1.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.743E+004 hours (3226 days) Half-Life from Model Lake : 8.448E+005 hours (3.52E+004 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 0.0962 148 1000 Water 16.4 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.132 8.1e+003 0 Persistence Time: 1.6e+003 hr
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