Try beta.chemspider
4-(3-Ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
CCOc1cc(ccc1O)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)N4CCCCC4)C
InChI=1S/C26H34N2O4/c1-5-32-21-13-17(9-10-19(21)29)23-22(25(31)28-11-7-6-8-12-28)16(2)27-18-14-26(3,4)15-20(30)24(18)23/h9-10,13,23,27,29H,5-8,11-12,14-15H2,1-4H3
GAAHYTGLFSZEGM-UHFFFAOYSA-N
CSID:570638, http://www.chemspider.com/Chemical-Structure.570638.html (accessed 23:03, May 17, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.83 (Adapted Stein & Brown method) Melting Pt (deg C): 255.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-014 (Modified Grain method) Subcooled liquid VP: 9.24E-012 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): 0.7451 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 242.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.161E-014 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) : 1.0280 Biowin2 (Non-Linear Model) : 0.8947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8890 (months ) Biowin4 (Primary Survey Model) : 3.3363 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2162 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5219 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): 1.23E-009 Pa (9.24E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+003 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 = 220.0159 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.268E+005 Log Koc: 5.514 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 = 2.341 (BCF = 219.4) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 2.16E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.674E+010 hours (2.364E+009 days) Half-Life from Model Lake : 6.19E+011 hours (2.579E+010 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.00909 0.717 1000 Water 10.8 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 2.86 1.3e+004 0 Persistence Time: 2.18e+003 hr
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