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2-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one
O=C2/C=C\c4nc(OC)cc3c1ccccc1n2c34
InChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3
CDWAXMGQLZGHDU-UHFFFAOYSA-N
CSID:8281666, http://www.chemspider.com/Chemical-Structure.8281666.html (accessed 19:36, Apr 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.23 (Adapted Stein & Brown method) Melting Pt (deg C): 180.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-008 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 35.48 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4292.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.425E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -10.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8159 Biowin2 (Non-Linear Model) : 0.9403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3196 (weeks-months) Biowin4 (Primary Survey Model) : 3.7505 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3099 Biowin6 (MITI Non-Linear Model): 0.0934 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3835 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): 0.000201 Pa (1.51E-006 mm Hg) Log Koa (Koawin est ): 12.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0149 Octanol/air (Koa) model: 0.733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.35 Mackay model : 0.544 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4664 E-12 cm3/molecule-sec Half-Life = 0.437 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.246 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2152 Log Koc: 3.333 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 = 0.844 (BCF = 6.984) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 8.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.104E+009 hours (4.6E+007 days) Half-Life from Model Lake : 1.204E+010 hours (5.018E+008 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 1.38e-005 5.83 1000 Water 22.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 1.43e+003 hr
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