Try beta.chemspider
Methyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCN(CC)c1ccc(cc1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OC)C
InChI=1S/C24H32N2O3/c1-7-26(8-2)17-11-9-16(10-12-17)21-20(23(28)29-6)15(3)25-18-13-24(4,5)14-19(27)22(18)21/h9-12,21,25H,7-8,13-14H2,1-6H3
LMWPHZIDXOADJO-UHFFFAOYSA-N
CSID:2377779, http://www.chemspider.com/Chemical-Structure.2377779.html (accessed 23:23, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.00 (Adapted Stein & Brown method) Melting Pt (deg C): 211.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-010 (Modified Grain method) Subcooled liquid VP: 3.27E-008 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): 2.762 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.498E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5591 Biowin2 (Non-Linear Model) : 0.2219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9233 (months ) Biowin4 (Primary Survey Model) : 3.0157 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1739 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7443 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): 4.36E-006 Pa (3.27E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.688 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 344.2055 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.374 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.222E+004 Log Koc: 4.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.974 (BCF = 941) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 6.5E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.794E+007 hours (7.476E+005 days) Half-Life from Model Lake : 1.957E+008 hours (8.155E+006 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.00569 0.532 1000 Water 8.52 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 15.6 1.3e+004 0 Persistence Time: 2.53e+003 hr
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