Try beta.chemspider
Propyl 4-(4-acetoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)OC(=O)C)C(=O)CC(C2)(C)C)C
InChI=1S/C24H29NO5/c1-6-11-29-23(28)20-14(2)25-18-12-24(4,5)13-19(27)22(18)21(20)16-7-9-17(10-8-16)30-15(3)26/h7-10,21,25H,6,11-13H2,1-5H3
FFYTXOKELSCCKM-UHFFFAOYSA-N
CSID:2360431, http://www.chemspider.com/Chemical-Structure.2360431.html (accessed 21:45, Apr 23, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.13 (Adapted Stein & Brown method) Melting Pt (deg C): 210.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-010 (Modified Grain method) Subcooled liquid VP: 3.64E-008 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): 6.987 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5394 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.038E-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) : 0.9314 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2852 (weeks-months) Biowin4 (Primary Survey Model) : 3.5110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5575 Biowin6 (MITI Non-Linear Model): 0.2073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4180 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): 4.85E-006 Pa (3.64E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.618 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.5152 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 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): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.047E+004 Log Koc: 4.020 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.497E-001 L/mol-sec Kb Half-Life at pH 8: 9.441 days Kb Half-Life at pH 7: 94.413 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.526 (BCF = 336) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 3.04E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.91E+007 hours (1.629E+006 days) Half-Life from Model Lake : 4.265E+008 hours (1.777E+007 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.00618 0.872 1000 Water 11.6 900 1000 Soil 84.1 1.8e+003 1000 Sediment 4.28 8.1e+003 0 Persistence Time: 1.71e+003 hr
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