Try beta.chemspider
Cyclohexyl 4-[4-(methoxycarbonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3ccc(cc3)C(=O)OC)C(=O)OC4CCCCC4
InChI=1S/C27H33NO5/c1-16-22(26(31)33-19-8-6-5-7-9-19)23(17-10-12-18(13-11-17)25(30)32-4)24-20(28-16)14-27(2,3)15-21(24)29/h10-13,19,23,28H,5-9,14-15H2,1-4H3
LTUQKOMZAFDBKS-UHFFFAOYSA-N
CSID:2360434, http://www.chemspider.com/Chemical-Structure.2360434.html (accessed 18:51, Jul 6, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.10 (Adapted Stein & Brown method) Melting Pt (deg C): 229.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-011 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 0.195 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.886E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -11.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9123 Biowin2 (Non-Linear Model) : 0.9862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1967 (months ) Biowin4 (Primary Survey Model) : 3.4532 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4501 Biowin6 (MITI Non-Linear Model): 0.0892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9511 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): 4.68E-007 Pa (3.51E-009 mm Hg) Log Koa (Koawin est ): 17.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.41 Octanol/air (Koa) model: 4.98E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.3861 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.541E+004 Log Koc: 4.549 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.984E-002 L/mol-sec Kb Half-Life at pH 8: 1.107 years Kb Half-Life at pH 7: 11.069 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.701 (BCF = 5026) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 6.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.965E+010 hours (8.19E+008 days) Half-Life from Model Lake : 2.144E+011 hours (8.934E+009 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 6.97e-005 0.713 1000 Water 3.22 1.44e+003 1000 Soil 55.6 2.88e+003 1000 Sediment 41.1 1.3e+004 0 Persistence Time: 4.71e+003 hr
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