Try beta.chemspider
7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
CN1CCc2cc3c(c-4c2C1Cc5c4cccc5)OCO3
InChI=1S/C18H17NO2/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/h2-5,9,14H,6-8,10H2,1H3
JCTYWRARKVGOBK-UHFFFAOYSA-N
CSID:205203, http://www.chemspider.com/Chemical-Structure.205203.html (accessed 05:37, Jun 1, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.96 (Adapted Stein & Brown method) Melting Pt (deg C): 165.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-007 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 7.211 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.226E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -8.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7825 Biowin2 (Non-Linear Model) : 0.9220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0611 (months ) Biowin4 (Primary Survey Model) : 3.1739 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1465 Biowin6 (MITI Non-Linear Model): 0.0675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8900 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): 0.000671 Pa (5.03E-006 mm Hg) Log Koa (Koawin est ): 12.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00447 Octanol/air (Koa) model: 0.608 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.139 Mackay model : 0.264 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.3801 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.854E+004 Log Koc: 4.455 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 = 2.229 (BCF = 169.4) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 6.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.571E+007 hours (6.545E+005 days) Half-Life from Model Lake : 1.713E+008 hours (7.14E+006 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.000351 1.25 1000 Water 8.79 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.61 1.3e+004 0 Persistence Time: 2.87e+003 hr
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