4,9-Dimethoxy[1,3]dioxolo[4,5-g]furo[2,3-b]quinoline
COc1c2ccoc2nc3c1cc4c(c3OC)OCO4
InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3
IMJCEVWDXKCHOI-UHFFFAOYSA-N
CSID:61524, http://www.chemspider.com/Chemical-Structure.61524.html (accessed 14:13, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.29 (Adapted Stein & Brown method) Melting Pt (deg C): 169.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 5.52E-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): 4.431 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.452E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -10.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1451 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3629 (weeks-months) Biowin4 (Primary Survey Model) : 3.7620 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7254 Biowin6 (MITI Non-Linear Model): 0.6374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9827 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): 0.000736 Pa (5.52E-006 mm Hg) Log Koa (Koawin est ): 13.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00408 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.246 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.8470 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.665E+004 Log Koc: 4.564 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 = 1.542 (BCF = 34.85) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 2.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.545E+009 hours (1.477E+008 days) Half-Life from Model Lake : 3.867E+010 hours (1.611E+009 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 2.51e-006 1.26 1000 Water 13.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.247 8.1e+003 0 Persistence Time: 1.76e+003 hr
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