Try beta.chemspider
Cyclohexyl 4-(4-acetoxyphenyl)-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)OC(=O)C)C(=O)OC4CCCCC4
InChI=1S/C27H33NO5/c1-16-23(26(31)33-19-8-6-5-7-9-19)24(18-10-12-20(13-11-18)32-17(2)29)25-21(28-16)14-27(3,4)15-22(25)30/h10-13,19,24,28H,5-9,14-15H2,1-4H3
JIKWEXGASHVISE-UHFFFAOYSA-N
CSID:2123503, http://www.chemspider.com/Chemical-Structure.2123503.html (accessed 03:09, Jul 2, 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) = 5.48 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): 0.3115 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5289 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 : 1.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.311E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -11.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.797 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 ): 16.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.41 Octanol/air (Koa) model: 1.54E+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 = 165.1223 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.777 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 : 3.311E+004 Log Koc: 4.520 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.485E-001 L/mol-sec Kb Half-Life at pH 8: 9.454 days Kb Half-Life at pH 7: 94.544 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.518 (BCF = 3294) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+010 hours (4.393E+008 days) Half-Life from Model Lake : 1.15E+011 hours (4.793E+009 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.000143 0.71 1000 Water 4.15 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 34.2 1.3e+004 0 Persistence Time: 4.23e+003 hr
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