Try beta.chemspider
Methyl 4-(1,3-benzodioxol-5-yl)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOc1ccc(cc1OC)C2CC3=C(C(C(=C(N3)C)C(=O)OC)c4ccc5c(c4)OCO5)C(=O)C2
InChI=1S/C28H29NO7/c1-5-34-21-8-6-16(12-23(21)32-3)18-10-19-27(20(30)11-18)26(25(15(2)29-19)28(31)33-4)17-7-9-22-24(13-17)36-14-35-22/h6-9,12-13,18,26,29H,5,10-11,14H2,1-4H3
QGWLHWMDTWZATN-UHFFFAOYSA-N
CSID:2755608, http://www.chemspider.com/Chemical-Structure.2755608.html (accessed 20:35, Jul 5, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.28 (Adapted Stein & Brown method) Melting Pt (deg C): 262.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.76E-011 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): 30.71 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.506E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -14.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4721 Biowin2 (Non-Linear Model) : 0.2650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0467 (months ) Biowin4 (Primary Survey Model) : 3.4548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2941 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5663 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): 6.35E-009 Pa (4.76E-011 mm Hg) Log Koa (Koawin est ): 16.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 473 Octanol/air (Koa) model: 1.99E+004 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 = 479.9454 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.046 Min Ozone Reaction: OVERALL Ozone Rate Constant = 30.683748 E-17 cm3/molecule-sec Half-Life = 0.037 Days (at 7E11 mol/cm3) Half-Life = 53.782 Min 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 : 698.8 Log Koc: 2.844 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.491 (BCF = 30.97) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.066E+012 hours (2.527E+011 days) Half-Life from Model Lake : 6.617E+013 hours (2.757E+012 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 3.76e-005 0.335 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.205 1.3e+004 0 Persistence Time: 2.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight