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Pentyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCCCOC(=O)C1=C(NC2=C(C1c3cccc(c3)O)C(=O)CC(C2)(C)C)C
InChI=1S/C24H31NO4/c1-5-6-7-11-29-23(28)20-15(2)25-18-13-24(3,4)14-19(27)22(18)21(20)16-9-8-10-17(26)12-16/h8-10,12,21,25-26H,5-7,11,13-14H2,1-4H3
TWCNNKMVJGPHSN-UHFFFAOYSA-N
CSID:2360368, http://www.chemspider.com/Chemical-Structure.2360368.html (accessed 18:54, May 9, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.56 (Adapted Stein & Brown method) Melting Pt (deg C): 222.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-012 (Modified Grain method) Subcooled liquid VP: 9.68E-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): 5.471 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.607 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols 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]: 7.189E-013 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) : 0.9881 Biowin2 (Non-Linear Model) : 0.9760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5306 (weeks-months) Biowin4 (Primary Survey Model) : 3.6110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4180 Biowin6 (MITI Non-Linear Model): 0.1134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6953 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): 1.29E-007 Pa (9.68E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.2 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.1092 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.317E+005 Log Koc: 5.119 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.223 (BCF = 1673) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 7.19E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.624E+009 hours (6.765E+007 days) Half-Life from Model Lake : 1.771E+010 hours (7.38E+008 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.00447 0.688 1000 Water 8.29 900 1000 Soil 68.2 1.8e+003 1000 Sediment 23.5 8.1e+003 0 Persistence Time: 2.09e+003 hr
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