Try beta.chemspider
2-Phenylethyl 2,7,7-trimethyl-4-(5-methyl-2-furyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Cc1ccc(o1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OCCc4ccccc4)C
InChI=1S/C26H29NO4/c1-16-10-11-21(31-16)24-22(25(29)30-13-12-18-8-6-5-7-9-18)17(2)27-19-14-26(3,4)15-20(28)23(19)24/h5-11,24,27H,12-15H2,1-4H3
QNPVNUIPKKOMKN-UHFFFAOYSA-N
CSID:2148076, http://www.chemspider.com/Chemical-Structure.2148076.html (accessed 15:15, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.52 (Adapted Stein & Brown method) Melting Pt (deg C): 224.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-011 (Modified Grain method) Subcooled liquid VP: 5.82E-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): 0.3032 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31957 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]: 7.628E-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) : 0.9908 Biowin2 (Non-Linear Model) : 0.9733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9996 (months ) Biowin4 (Primary Survey Model) : 3.1383 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1501 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0184 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): 7.76E-007 Pa (5.82E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.1206 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.010 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.577E+005 Log Koc: 5.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.410E-003 L/mol-sec Kb Half-Life at pH 8: 9.114 years Kb Half-Life at pH 7: 91.136 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.710 (BCF = 5126) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 7.63E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.572E+007 hours (6.55E+005 days) Half-Life from Model Lake : 1.715E+008 hours (7.146E+006 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.00722 0.607 1000 Water 3.98 1.44e+003 1000 Soil 44.3 2.88e+003 1000 Sediment 51.7 1.3e+004 0 Persistence Time: 3.49e+003 hr
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