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1-(3-Fluorobenzyl)-5-nitro-1H-indazole
C1=CC(=CC(=C1)F)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2
InChI=1S/C14H10FN3O2/c15-12-3-1-2-10(6-12)9-17-14-5-4-13(18(19)20)7-11(14)8-16-17/h1-8H,9H2
FMBVHKPWDJQLNO-UHFFFAOYSA-N
CSID:10724086, http://www.chemspider.com/Chemical-Structure.10724086.html (accessed 03:10, Jul 6, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.30 (Adapted Stein & Brown method) Melting Pt (deg C): 166.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-007 (Modified Grain method) Subcooled liquid VP: 7.31E-006 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): 7.396 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.216E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -6.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4966 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0232 (months ) Biowin4 (Primary Survey Model) : 3.3615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2550 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1488 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): 0.000975 Pa (7.31E-006 mm Hg) Log Koa (Koawin est ): 10.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00308 Octanol/air (Koa) model: 0.00679 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.1 Mackay model : 0.198 Octanol/air (Koa) model: 0.352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5023 E-12 cm3/molecule-sec Half-Life = 0.930 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.159 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.405E+004 Log Koc: 4.148 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 = 2.001 (BCF = 100.2) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 2.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.372E+005 hours (1.405E+004 days) Half-Life from Model Lake : 3.678E+006 hours (1.533E+005 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0151 22.3 1000 Water 9.34 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.824 1.3e+004 0 Persistence Time: 2.77e+003 hr
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