8-Methoxy-1-methyl-1H-benzo[de][1,6]naphthyridin-9-ol
CN1C=Cc2c3c1c(c(cc3ccn2)OC)O
InChI=1S/C13H12N2O2/c1-15-6-4-9-11-8(3-5-14-9)7-10(17-2)13(16)12(11)15/h3-7,16H,1-2H3
MPBUGSHDXOJPKR-UHFFFAOYSA-N
CSID:350474, http://www.chemspider.com/Chemical-Structure.350474.html (accessed 13:03, Mar 29, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.10 (Adapted Stein & Brown method) Melting Pt (deg C): 133.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-007 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 1958 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3777.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.234E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -9.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4498 Biowin2 (Non-Linear Model) : 0.0719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8438 (weeks ) Biowin4 (Primary Survey Model) : 3.6367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2285 Biowin6 (MITI Non-Linear Model): 0.0557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1410 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): 0.00024 Pa (1.8E-006 mm Hg) Log Koa (Koawin est ): 11.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0125 Octanol/air (Koa) model: 0.0411 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.311 Mackay model : 0.5 Octanol/air (Koa) model: 0.767 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.5558 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.881 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.775002 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.834 Min Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 137.8 Log Koc: 2.139 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 = 0.378 (BCF = 2.388) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 3.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.416E+008 hours (1.006E+007 days) Half-Life from Model Lake : 2.635E+009 hours (1.098E+008 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.000118 0.341 1000 Water 30.4 360 1000 Soil 69.5 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 640 hr
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