Try beta.chemspider
Allyl 4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCCOc1ccccc1C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OCC=C)C
InChI=1S/C26H33NO4/c1-6-8-14-30-21-12-10-9-11-18(21)23-22(25(29)31-13-7-2)17(3)27-19-15-26(4,5)16-20(28)24(19)23/h7,9-12,23,27H,2,6,8,13-16H2,1,3-5H3
ODBHYQUSXJKAIX-UHFFFAOYSA-N
CSID:2360528, http://www.chemspider.com/Chemical-Structure.2360528.html (accessed 15:32, May 21, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.12 (Adapted Stein & Brown method) Melting Pt (deg C): 222.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-011 (Modified Grain method) Subcooled liquid VP: 8.47E-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): 0.1637 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093312 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]: 2.254E-010 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) : 0.9918 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3586 (weeks-months) Biowin4 (Primary Survey Model) : 3.6109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4901 Biowin6 (MITI Non-Linear Model): 0.1315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8186 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): 1.13E-006 Pa (8.47E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.9375 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.987499 E-17 cm3/molecule-sec Half-Life = 0.072 Days (at 7E11 mol/cm3) Half-Life = 1.720 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.09E+005 Log Koc: 5.037 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.929 (BCF = 8483) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 2.25E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.346E+006 hours (2.228E+005 days) Half-Life from Model Lake : 5.832E+007 hours (2.43E+006 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 0.012 0.703 1000 Water 3.97 900 1000 Soil 36.9 1.8e+003 1000 Sediment 59.1 8.1e+003 0 Persistence Time: 2.54e+003 hr
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