Try beta.chemspider
Benzyl 4-(2,3-dimethoxyphenyl)-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(c3OC)OC)C(=O)OCc4ccccc4
InChI=1S/C28H31NO5/c1-17-23(27(31)34-16-18-10-7-6-8-11-18)24(19-12-9-13-22(32-4)26(19)33-5)25-20(29-17)14-28(2,3)15-21(25)30/h6-13,24,29H,14-16H2,1-5H3
HMOZUZWZQXGWHJ-UHFFFAOYSA-N
CSID:2360540, http://www.chemspider.com/Chemical-Structure.2360540.html (accessed 12:32, May 8, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.77 (Adapted Stein & Brown method) Melting Pt (deg C): 245.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-012 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.7394 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.08225 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]: 1.405E-012 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) : 1.1253 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9401 (months ) Biowin4 (Primary Survey Model) : 3.3690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3336 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4567 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): 5.65E-008 Pa (4.24E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.1 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 = 202.0503 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.492E+005 Log Koc: 5.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec Kb Half-Life at pH 8: 3.356 years Kb Half-Life at pH 7: 33.558 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.122 (BCF = 1325) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.4E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.956E+008 hours (3.732E+007 days) Half-Life from Model Lake : 9.77E+009 hours (4.071E+008 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.00872 0.755 1000 Water 7.84 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 21.9 1.3e+004 0 Persistence Time: 2.62e+003 hr
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