Try beta.chemspider
Ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate
CCOC(=O)c1cc2cc3c4c(c2oc1=O)C(CCN4CCC3(C)C)(C)C
InChI=1S/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3
VQQDHBUBOPTRBY-UHFFFAOYSA-N
CSID:1064880, http://www.chemspider.com/Chemical-Structure.1064880.html (accessed 01:13, May 10, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.48 (Adapted Stein & Brown method) Melting Pt (deg C): 203.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 8.52E-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): 0.1218 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.430E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -7.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3469 Biowin2 (Non-Linear Model) : 0.5627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9841 (months ) Biowin4 (Primary Survey Model) : 3.1777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4956 Biowin6 (MITI Non-Linear Model): 0.1587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5844 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): 1.14E-005 Pa (8.52E-008 mm Hg) Log Koa (Koawin est ): 13.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.264 Octanol/air (Koa) model: 4.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.905 Mackay model : 0.955 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.8775 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.681 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5110 Log Koc: 3.708 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.437 (BCF = 2734) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 2.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.949E+006 hours (1.645E+005 days) Half-Life from Model Lake : 4.308E+007 hours (1.795E+006 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.0113 3.8 1000 Water 4.9 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 32.5 1.3e+004 0 Persistence Time: 3.72e+003 hr
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