Try beta.chemspider
Cyclopentyl 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)OC4CCCC4
InChI=1S/C24H29NO4/c1-14-20(23(28)29-17-9-4-5-10-17)21(15-7-6-8-16(26)11-15)22-18(25-14)12-24(2,3)13-19(22)27/h6-8,11,17,21,25-26H,4-5,9-10,12-13H2,1-3H3
YZCQYKMDZMEFHQ-UHFFFAOYSA-N
CSID:2123580, http://www.chemspider.com/Chemical-Structure.2123580.html (accessed 13:08, May 10, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.66 (Adapted Stein & Brown method) Melting Pt (deg C): 224.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.49E-012 (Modified Grain method) Subcooled liquid VP: 7.45E-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): 8.115 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.605 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 : 7.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.521E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -13.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8806 Biowin2 (Non-Linear Model) : 0.8689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2367 (months ) Biowin4 (Primary Survey Model) : 3.3449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3173 Biowin6 (MITI Non-Linear Model): 0.0512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8426 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): 9.93E-008 Pa (7.45E-010 mm Hg) Log Koa (Koawin est ): 18.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.2 Octanol/air (Koa) model: 6.34E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.7517 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.635E+004 Log Koc: 4.822 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.544E-003 L/mol-sec Kb Half-Life at pH 8: 14.223 years Kb Half-Life at pH 7: 142.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.080 (BCF = 1203) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 7.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+012 hours (6.301E+010 days) Half-Life from Model Lake : 1.65E+013 hours (6.873E+011 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 5.43e-006 0.594 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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