Try beta.chemspider
7-Oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinoline-8-carbaldehyde
c1c2cc3c(cc2[nH]c(=O)c1C=O)OCCO3
InChI=1S/C12H9NO4/c14-6-8-3-7-4-10-11(17-2-1-16-10)5-9(7)13-12(8)15/h3-6H,1-2H2,(H,13,15)
VWVPRWORPBEFSO-UHFFFAOYSA-N
CSID:1294016, http://www.chemspider.com/Chemical-Structure.1294016.html (accessed 09:20, May 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): 432.51 (Adapted Stein & Brown method) Melting Pt (deg C): 181.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-008 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 1902 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8419.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.038E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -13.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3961 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5401 (weeks-months) Biowin4 (Primary Survey Model) : 4.0705 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0149 Biowin6 (MITI Non-Linear Model): 0.9462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2424 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): 0.000177 Pa (1.33E-006 mm Hg) Log Koa (Koawin est ): 15.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0169 Octanol/air (Koa) model: 255 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.379 Mackay model : 0.575 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.2347 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec Half-Life = 3.411 Days (at 7E11 mol/cm3) Half-Life = 81.857 Hrs Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.380 (BCF = 2.398) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 5.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+012 hours (6.266E+010 days) Half-Life from Model Lake : 1.641E+013 hours (6.836E+011 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 1.27e-008 1.05 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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