Try beta.chemspider
4-(6,7-Dimethoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-2-ethoxyphenyl 4-methoxybenzoate
CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C3CC(=O)Nc4c3cc(c(c4)OC)OC
InChI=1S/C27H27NO7/c1-5-34-25-12-17(8-11-22(25)35-27(30)16-6-9-18(31-2)10-7-16)19-14-26(29)28-21-15-24(33-4)23(32-3)13-20(19)21/h6-13,15,19H,5,14H2,1-4H3,(H,28,29)
UDXXCPHOICRGTD-UHFFFAOYSA-N
CSID:12554314, http://www.chemspider.com/Chemical-Structure.12554314.html (accessed 14:36, Apr 30, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.83 (Adapted Stein & Brown method) Melting Pt (deg C): 278.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.97E-015 (Modified Grain method) Subcooled liquid VP: 6.25E-012 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): 0.3803 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.39E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.647E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -15.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4869 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9226 (months ) Biowin4 (Primary Survey Model) : 3.8331 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6778 Biowin6 (MITI Non-Linear Model): 0.3660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2004 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): 8.33E-010 Pa (6.25E-012 mm Hg) Log Koa (Koawin est ): 19.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.6E+003 Octanol/air (Koa) model: 6.4E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.7069 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.886E+005 Log Koc: 5.460 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.161E-001 L/mol-sec Kb Half-Life at pH 8: 19.279 days Kb Half-Life at pH 7: 192.789 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.382 (BCF = 241.1) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 9.39E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363E+014 hours (5.677E+012 days) Half-Life from Model Lake : 1.486E+015 hours (6.193E+013 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.23e-005 1.18 1000 Water 8.49 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.93e+003 hr
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