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2-(4-Methylphenoxy)-5-nitropyridine
Cc1ccc(cc1)Oc2ccc(cn2)[N+](=O)[O-]
InChI=1S/C12H10N2O3/c1-9-2-5-11(6-3-9)17-12-7-4-10(8-13-12)14(15)16/h2-8H,1H3
ONTZDECKXDXHIZ-UHFFFAOYSA-N
CSID:2206665, http://www.chemspider.com/Chemical-Structure.2206665.html (accessed 03:51, Jul 2, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.42 (Adapted Stein & Brown method) Melting Pt (deg C): 128.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.06E-006 (Modified Grain method) Subcooled liquid VP: 9.81E-005 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): 21.74 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 678.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.262E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -6.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3649 Biowin2 (Non-Linear Model) : 0.1705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1737 (months ) Biowin4 (Primary Survey Model) : 3.3970 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1004 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4013 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): 0.0131 Pa (9.81E-005 mm Hg) Log Koa (Koawin est ): 9.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000229 Octanol/air (Koa) model: 0.00167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00822 Mackay model : 0.018 Octanol/air (Koa) model: 0.118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8219 E-12 cm3/molecule-sec Half-Life = 2.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4798 Log Koc: 3.681 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 = 1.784 (BCF = 60.79) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 6.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.452E+005 hours (6048 days) Half-Life from Model Lake : 1.584E+006 hours (6.599E+004 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.0293 53.2 1000 Water 10 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.438 1.3e+004 0 Persistence Time: 2.7e+003 hr
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