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4-Chloro-6-methoxy-3-nitroquinoline
[O-][N+](=O)c1c(Cl)c2cc(OC)ccc2nc1
InChI=1S/C10H7ClN2O3/c1-16-6-2-3-8-7(4-6)10(11)9(5-12-8)13(14)15/h2-5H,1H3
LWTIOURVXLFSTA-UHFFFAOYSA-N
CSID:8927781, http://www.chemspider.com/Chemical-Structure.8927781.html (accessed 03:59, Jul 8, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.86 (Adapted Stein & Brown method) Melting Pt (deg C): 136.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-006 (Modified Grain method) Subcooled liquid VP: 7.28E-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): 56.61 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 508.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-010 atm-m3/mole Group Method: 8.88E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.062E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -8.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2784 Biowin2 (Non-Linear Model) : 0.0656 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2375 (months ) Biowin4 (Primary Survey Model) : 3.3068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0493 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0635 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): 0.00971 Pa (7.28E-005 mm Hg) Log Koa (Koawin est ): 11.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000309 Octanol/air (Koa) model: 0.0247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.011 Mackay model : 0.0241 Octanol/air (Koa) model: 0.664 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5264 E-12 cm3/molecule-sec Half-Life = 4.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2546 Log Koc: 3.406 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 = 1.368 (BCF = 23.33) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 8.88E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.019E+005 hours (4244 days) Half-Life from Model Lake : 1.111E+006 hours (4.63E+004 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0469 102 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.45e+003 hr
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