Try beta.chemspider
3-Cyclopentyl 6-methyl 4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CC1CC2=C(C(C(=C(N2)C)C(=O)OC3CCCC3)c4cccc(c4)Cl)C(=O)C1C(=O)OC
InChI=1S/C25H28ClNO5/c1-13-11-18-22(23(28)19(13)24(29)31-3)21(15-7-6-8-16(26)12-15)20(14(2)27-18)25(30)32-17-9-4-5-10-17/h6-8,12-13,17,19,21,27H,4-5,9-11H2,1-3H3
OWICCBYIAMXOGG-UHFFFAOYSA-N
CSID:4480174, http://www.chemspider.com/Chemical-Structure.4480174.html (accessed 03:23, May 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.29 (Adapted Stein & Brown method) Melting Pt (deg C): 227.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-011 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 0.6609 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6067 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 : 9.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.526E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -12.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9108 Biowin2 (Non-Linear Model) : 0.9798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1881 (months ) Biowin4 (Primary Survey Model) : 3.4321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3547 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6206 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): 5.52E-007 Pa (4.14E-009 mm Hg) Log Koa (Koawin est ): 17.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43 Octanol/air (Koa) model: 6.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.8477 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.760 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.477E+004 Log Koc: 4.651 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.579E-003 L/mol-sec Kb Half-Life at pH 8: 13.913 years Kb Half-Life at pH 7: 139.130 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.187 (BCF = 1537) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 9.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+011 hours (5.311E+009 days) Half-Life from Model Lake : 1.39E+012 hours (5.794E+010 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 1.21e-005 0.837 1000 Water 5.96 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 20.3 1.3e+004 0 Persistence Time: 3.56e+003 hr
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