Try beta.chemspider
Tetrahydro-2-furanylmethyl 2-methyl-5-oxo-4-(2-propoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCOc1ccccc1C2C3=C(CCCC3=O)NC(=C2C(=O)OCC4CCCO4)C
InChI=1S/C25H31NO5/c1-3-13-30-21-12-5-4-9-18(21)23-22(25(28)31-15-17-8-7-14-29-17)16(2)26-19-10-6-11-20(27)24(19)23/h4-5,9,12,17,23,26H,3,6-8,10-11,13-15H2,1-2H3
AZYRPOQLZNAYNG-UHFFFAOYSA-N
CSID:2139642, http://www.chemspider.com/Chemical-Structure.2139642.html (accessed 07:35, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.70 (Adapted Stein & Brown method) Melting Pt (deg C): 230.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method) Subcooled liquid VP: 3.01E-009 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): 4.381 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8875 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 : 4.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.390E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -13.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7190 Biowin2 (Non-Linear Model) : 0.7500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2593 (weeks-months) Biowin4 (Primary Survey Model) : 3.4827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4406 Biowin6 (MITI Non-Linear Model): 0.1008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5108 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): 4.01E-007 Pa (3.01E-009 mm Hg) Log Koa (Koawin est ): 18.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48 Octanol/air (Koa) model: 2.58E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.6474 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4276 Log Koc: 3.631 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.630 (BCF = 426.8) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 4.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.485E+012 hours (1.035E+011 days) Half-Life from Model Lake : 2.711E+013 hours (1.13E+012 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 1.54e-006 0.629 1000 Water 10.4 900 1000 Soil 84.4 1.8e+003 1000 Sediment 5.17 8.1e+003 0 Persistence Time: 1.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight