Try beta.chemspider
Cycloheptyl 4-(3-hydroxyphenyl)-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)c3cccc(c3)O)C(=O)OC4CCCCCC4
InChI=1S/C26H33NO4/c1-16-22(25(30)31-19-11-6-4-5-7-12-19)23(17-9-8-10-18(28)13-17)24-20(27-16)14-26(2,3)15-21(24)29/h8-10,13,19,23,27-28H,4-7,11-12,14-15H2,1-3H3
SXWNDVMPYULZFG-UHFFFAOYSA-N
CSID:2191034, http://www.chemspider.com/Chemical-Structure.2191034.html (accessed 17:58, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.00 (Adapted Stein & Brown method) Melting Pt (deg C): 235.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-013 (Modified Grain method) Subcooled liquid VP: 1.47E-010 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): 0.787 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.538E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -13.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8673 Biowin2 (Non-Linear Model) : 0.8165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1747 (months ) Biowin4 (Primary Survey Model) : 3.3044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2733 Biowin6 (MITI Non-Linear Model): 0.0371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0826 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): 1.96E-008 Pa (1.47E-010 mm Hg) Log Koa (Koawin est ): 19.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 153 Octanol/air (Koa) model: 3.43E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.3032 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 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 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 : 2.257E+005 Log Koc: 5.354 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.468E-004 L/mol-sec Kb Half-Life at pH 8: 40.169 years Kb Half-Life at pH 7: 401.691 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.837 (BCF = 6863) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 1.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.86E+011 hours (3.692E+010 days) Half-Life from Model Lake : 9.665E+012 hours (4.027E+011 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 3.46e-005 0.585 1000 Water 2.68 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 45.2 1.3e+004 0 Persistence Time: 5.03e+003 hr
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