Try beta.chemspider
7-Methyl-6,7-dihydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
CN1CCc2cc3c(c4c2c1cc5c4cccc5)OCO3
InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3
YUWBTKIVDAWQHK-UHFFFAOYSA-N
CSID:142190, http://www.chemspider.com/Chemical-Structure.142190.html (accessed 13:06, Apr 25, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.40 (Adapted Stein & Brown method) Melting Pt (deg C): 177.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-008 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.0666 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.372E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -7.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7287 Biowin2 (Non-Linear Model) : 0.8723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1404 (months ) Biowin4 (Primary Survey Model) : 3.2453 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2262 Biowin6 (MITI Non-Linear Model): 0.0700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8967 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): 0.000224 Pa (1.68E-006 mm Hg) Log Koa (Koawin est ): 12.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0134 Octanol/air (Koa) model: 1.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.326 Mackay model : 0.517 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.2854 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.798E+004 Log Koc: 4.580 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 = 3.165 (BCF = 1462) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 4.62E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.11E+006 hours (8.793E+004 days) Half-Life from Model Lake : 2.302E+007 hours (9.593E+005 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.00262 1.19 1000 Water 6.36 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 20.3 1.3e+004 0 Persistence Time: 3.32e+003 hr
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