6-Ethyl-2,2,4-trimethyl-1,2-dihydro-8-quinolinecarboxylic acid
CCc1cc2c(c(c1)C(=O)O)NC(C=C2C)(C)C
InChI=1S/C15H19NO2/c1-5-10-6-11-9(2)8-15(3,4)16-13(11)12(7-10)14(17)18/h6-8,16H,5H2,1-4H3,(H,17,18)
NYBZVKNLJUZWBV-UHFFFAOYSA-N
CSID:17575783, http://www.chemspider.com/Chemical-Structure.17575783.html (accessed 11:50, Mar 28, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.63 (Adapted Stein & Brown method) Melting Pt (deg C): 311.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-012 (Modified Grain method) Subcooled liquid VP: 4.06E-009 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): 2856 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 837.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.780E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -7.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6733 Biowin2 (Non-Linear Model) : 0.3905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8340 (weeks ) Biowin4 (Primary Survey Model) : 3.7692 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3340 Biowin6 (MITI Non-Linear Model): 0.0621 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3530 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): 5.41E-007 Pa (4.06E-009 mm Hg) Log Koa (Koawin est ): 9.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54 Octanol/air (Koa) model: 0.000543 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.0416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.8547 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.530000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.612 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 691.7 Log Koc: 2.840 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 = 0.500 (BCF = 3.162) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 4.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.231E+006 hours (9.297E+004 days) Half-Life from Model Lake : 2.434E+007 hours (1.014E+006 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.086 0.768 1000 Water 36.3 360 1000 Soil 63.5 720 1000 Sediment 0.0896 3.24e+003 0 Persistence Time: 407 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight