Try beta.chemspider
Benzyl 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)OCc4ccccc4)C
InChI=1S/C30H36N2O3/c1-6-32(7-2)23-15-13-22(14-16-23)27-26(29(34)35-19-21-11-9-8-10-12-21)20(3)31-24-17-30(4,5)18-25(33)28(24)27/h8-16,27,31H,6-7,17-19H2,1-5H3
COPJFBXIZLFLML-UHFFFAOYSA-N
CSID:2348478, http://www.chemspider.com/Chemical-Structure.2348478.html (accessed 11:55, Apr 24, 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) = 6.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.15 (Adapted Stein & Brown method) Melting Pt (deg C): 250.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.05E-013 (Modified Grain method) Subcooled liquid VP: 2.28E-010 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): 0.03199 log Kow used: 6.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085985 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]: 1.565E-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) : 0.6509 Biowin2 (Non-Linear Model) : 0.3691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7771 (months ) Biowin4 (Primary Survey Model) : 2.9108 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0675 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9310 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): 3.04E-008 Pa (2.28E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 98.7 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 350.3273 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.983 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.914E+005 Log Koc: 5.691 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec Kb Half-Life at pH 8: 3.356 years Kb Half-Life at pH 7: 33.558 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.289 (BCF = 1.944e+004) log Kow used: 6.48 (estimated) Volatilization from Water: Henry LC: 1.56E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.134E+007 hours (3.389E+006 days) Half-Life from Model Lake : 8.873E+008 hours (3.697E+007 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.63 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 0.00555 0.526 1000 Water 1.97 1.44e+003 1000 Soil 33 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 4.35e+003 hr
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