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1,1,7,7-Tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde
CC1(CCN2CCC(c3c2c1cc(c3)C=O)(C)C)C
InChI=1S/C17H23NO/c1-16(2)5-7-18-8-6-17(3,4)14-10-12(11-19)9-13(16)15(14)18/h9-11H,5-8H2,1-4H3
FDVCQFAKOKLXGE-UHFFFAOYSA-N
CSID:11486472, http://www.chemspider.com/Chemical-Structure.11486472.html (accessed 17:46, May 23, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.87 (Adapted Stein & Brown method) Melting Pt (deg C): 125.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-005 (Modified Grain method) Subcooled liquid VP: 0.000133 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): 0.4479 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.905E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -4.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3365 Biowin2 (Non-Linear Model) : 0.7037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9737 (months ) Biowin4 (Primary Survey Model) : 3.0782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5052 Biowin6 (MITI Non-Linear Model): 0.2812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7739 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): 0.0177 Pa (0.000133 mm Hg) Log Koa (Koawin est ): 10.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000169 Octanol/air (Koa) model: 0.00655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00607 Mackay model : 0.0134 Octanol/air (Koa) model: 0.344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.6059 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1269 Log Koc: 3.103 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 = 3.521 (BCF = 3320) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 2.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3393 hours (141.4 days) Half-Life from Model Lake : 3.714E+004 hours (1548 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0733 5.17 1000 Water 5.45 1.44e+003 1000 Soil 49.5 2.88e+003 1000 Sediment 45 1.3e+004 0 Persistence Time: 2.95e+003 hr
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