Try beta.chemspider
Pentyl 4-(2-isopropoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCCCOC(=O)C1=C(NC2=C(C1c3ccccc3OC(C)C)C(=O)CCC2)C
InChI=1S/C25H33NO4/c1-5-6-9-15-29-25(28)22-17(4)26-19-12-10-13-20(27)24(19)23(22)18-11-7-8-14-21(18)30-16(2)3/h7-8,11,14,16,23,26H,5-6,9-10,12-13,15H2,1-4H3
VVMLVCUTJOXYDN-UHFFFAOYSA-N
CSID:2360429, http://www.chemspider.com/Chemical-Structure.2360429.html (accessed 22:58, Apr 25, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.87 (Adapted Stein & Brown method) Melting Pt (deg C): 218.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 1.37E-008 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): 0.711 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33031 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 : 9.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.063E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -10.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1815 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5972 (weeks-months) Biowin4 (Primary Survey Model) : 3.7817 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4087 Biowin6 (MITI Non-Linear Model): 0.1314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5497 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): 1.83E-006 Pa (1.37E-008 mm Hg) Log Koa (Koawin est ): 15.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64 Octanol/air (Koa) model: 1.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.7564 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.656 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.299E+004 Log Koc: 4.633 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 = 3.421 (BCF = 2636) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 9.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.197E+009 hours (4.989E+007 days) Half-Life from Model Lake : 1.306E+010 hours (5.442E+008 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.000481 0.655 1000 Water 6.33 900 1000 Soil 63.5 1.8e+003 1000 Sediment 30.2 8.1e+003 0 Persistence Time: 2.54e+003 hr
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