Try beta.chemspider
Isopropyl 4-[2-(benzyloxy)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)c3ccccc3OCc4ccccc4)C(=O)OC(C)C
InChI=1S/C29H33NO4/c1-18(2)34-28(32)25-19(3)30-22-15-29(4,5)16-23(31)27(22)26(25)21-13-9-10-14-24(21)33-17-20-11-7-6-8-12-20/h6-14,18,26,30H,15-17H2,1-5H3
IMOOXXOVQNUCCD-UHFFFAOYSA-N
CSID:2357770, http://www.chemspider.com/Chemical-Structure.2357770.html (accessed 19:18, Apr 29, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.33 (Adapted Stein & Brown method) Melting Pt (deg C): 242.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-012 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 0.05409 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.287E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9943 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0026 (months ) Biowin4 (Primary Survey Model) : 3.2947 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1018 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8960 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): 8.8E-008 Pa (6.6E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.1 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.7794 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.676 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.855E+005 Log Koc: 5.768 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.158 (BCF = 1.437e+004) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 3.29E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.819E+007 hours (1.591E+006 days) Half-Life from Model Lake : 4.166E+008 hours (1.736E+007 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.0082 0.783 1000 Water 2.22 1.44e+003 1000 Soil 34.6 2.88e+003 1000 Sediment 63.1 1.3e+004 0 Persistence Time: 4.24e+003 hr
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