Try beta.chemspider
8-Hydroxy-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde
CC1(CCN2CCC(c3c2c1cc(c3O)C=O)(C)C)C
InChI=1S/C17H23NO2/c1-16(2)5-7-18-8-6-17(3,4)13-14(18)12(16)9-11(10-19)15(13)20/h9-10,20H,5-8H2,1-4H3
ZBVWJSQPIHQKQJ-UHFFFAOYSA-N
CSID:644156, http://www.chemspider.com/Chemical-Structure.644156.html (accessed 07:04, Apr 26, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.70 (Adapted Stein & Brown method) Melting Pt (deg C): 158.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-007 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 0.4048 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.679E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -5.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4447 Biowin2 (Non-Linear Model) : 0.8244 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9947 (months ) Biowin4 (Primary Survey Model) : 3.0948 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5136 Biowin6 (MITI Non-Linear Model): 0.2627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5977 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): 0.000589 Pa (4.42E-006 mm Hg) Log Koa (Koawin est ): 11.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00509 Octanol/air (Koa) model: 0.0447 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 0.781 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.2955 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2141 Log Koc: 3.331 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 = 3.029 (BCF = 1070) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 3.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.674E+004 hours (1114 days) Half-Life from Model Lake : 2.919E+005 hours (1.216E+004 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.0517 5.43 1000 Water 5.28 1.44e+003 1000 Soil 55.2 2.88e+003 1000 Sediment 39.5 1.3e+004 0 Persistence Time: 3.21e+003 hr
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