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1-Methyl-2-(3-nitrophenyl)-5-pentadecyl-1,2-dihydro-3H-pyrazol-3-one
CCCCCCCCCCCCCCCc1cc(=O)n(n1C)c2cccc(c2)[N+](=O)[O-]
InChI=1S/C25H39N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-21-25(29)27(26(22)2)23-18-16-19-24(20-23)28(30)31/h16,18-21H,3-15,17H2,1-2H3
SOLBBIIGNGDIEL-UHFFFAOYSA-N
CSID:258016, http://www.chemspider.com/Chemical-Structure.258016.html (accessed 18:55, 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) = 7.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.74 (Adapted Stein & Brown method) Melting Pt (deg C): 238.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-012 (Modified Grain method) Subcooled liquid VP: 1.04E-009 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): 0.0002233 log Kow used: 7.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.291E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.68 (KowWin est) Log Kaw used: -8.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3464 Biowin2 (Non-Linear Model) : 0.0228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3785 (weeks-months) Biowin4 (Primary Survey Model) : 3.3886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0218 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0538 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): 1.39E-007 Pa (1.04E-009 mm Hg) Log Koa (Koawin est ): 15.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.6 Octanol/air (Koa) model: 2.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0202 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.207 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.421E+006 Log Koc: 6.153 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 = 2.372 (BCF = 235.5) log Kow used: 7.68 (estimated) Volatilization from Water: Henry LC: 1.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.73E+006 hours (3.638E+005 days) Half-Life from Model Lake : 9.524E+007 hours (3.968E+006 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0532 5.07 1000 Water 1.86 900 1000 Soil 31.5 1.8e+003 1000 Sediment 66.5 8.1e+003 0 Persistence Time: 3.3e+003 hr
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