9-Methoxy-2,6-dimethyl-4H-pyrrolo[3,2,1-ij]quinolin-4-one
Cc1cc(=O)n2c(cc3c2c1ccc3OC)C
InChI=1S/C14H13NO2/c1-8-6-13(16)15-9(2)7-11-12(17-3)5-4-10(8)14(11)15/h4-7H,1-3H3
KVAKHXQMVMIDHR-UHFFFAOYSA-N
CSID:111621, http://www.chemspider.com/Chemical-Structure.111621.html (accessed 22:36, Apr 19, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.23 (Adapted Stein & Brown method) Melting Pt (deg C): 139.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-006 (Modified Grain method) Subcooled liquid VP: 4.59E-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): 215.5 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9822.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.440E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -6.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5021 Biowin2 (Non-Linear Model) : 0.2776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6341 (weeks-months) Biowin4 (Primary Survey Model) : 3.7155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1901 Biowin6 (MITI Non-Linear Model): 0.0438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5219 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): 0.00612 Pa (4.59E-005 mm Hg) Log Koa (Koawin est ): 9.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00049 Octanol/air (Koa) model: 0.000512 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0174 Mackay model : 0.0377 Octanol/air (Koa) model: 0.0393 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.7502 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.039 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.452500 E-17 cm3/molecule-sec Half-Life = 0.110 Days (at 7E11 mol/cm3) Half-Life = 2.631 Hrs Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 254.4 Log Koc: 2.405 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 = 1.252 (BCF = 17.85) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 3.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.218E+005 hours (9240 days) Half-Life from Model Lake : 2.419E+006 hours (1.008E+005 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.0165 0.653 1000 Water 19.3 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.167 8.1e+003 0 Persistence Time: 1.21e+003 hr
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