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4-(8-Quinolinyloxy)phthalonitrile
c1cc2cccnc2c(c1)Oc3ccc(c(c3)C#N)C#N
InChI=1S/C17H9N3O/c18-10-13-6-7-15(9-14(13)11-19)21-16-5-1-3-12-4-2-8-20-17(12)16/h1-9H
VGMCUPGUTYCSLQ-UHFFFAOYSA-N
CSID:688598, http://www.chemspider.com/Chemical-Structure.688598.html (accessed 00:11, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.62 (Adapted Stein & Brown method) Melting Pt (deg C): 190.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-009 (Modified Grain method) Subcooled liquid VP: 4.23E-007 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): 15.04 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-012 atm-m3/mole Group Method: 5.60E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.851E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -10.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3643 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3768 (weeks-months) Biowin4 (Primary Survey Model) : 3.4031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3176 Biowin6 (MITI Non-Linear Model): 0.0806 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1552 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): 5.64E-005 Pa (4.23E-007 mm Hg) Log Koa (Koawin est ): 13.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0532 Octanol/air (Koa) model: 8.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.658 Mackay model : 0.81 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9117 E-12 cm3/molecule-sec Half-Life = 0.632 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.517E+004 Log Koc: 4.742 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 = 1.836 (BCF = 68.48) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 5.6E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.722E+008 hours (7.175E+006 days) Half-Life from Model Lake : 1.879E+009 hours (7.827E+007 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.000154 15.2 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.53 8.1e+003 0 Persistence Time: 1.82e+003 hr
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