Try beta.chemspider
4-(2,5-Dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CC1=C(C(C2=C(N1)CCCC2=O)c3cc(ccc3OC)OC)C(=O)Nc4ccc(cc4)OC
InChI=1S/C26H28N2O5/c1-15-23(26(30)28-16-8-10-17(31-2)11-9-16)24(25-20(27-15)6-5-7-21(25)29)19-14-18(32-3)12-13-22(19)33-4/h8-14,24,27H,5-7H2,1-4H3,(H,28,30)
XKPOXFBBNMPDBM-UHFFFAOYSA-N
CSID:2221802, http://www.chemspider.com/Chemical-Structure.2221802.html (accessed 16:30, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.16 (Adapted Stein & Brown method) Melting Pt (deg C): 277.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-014 (Modified Grain method) Subcooled liquid VP: 6.92E-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): 2.027 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.290E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -18.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3552 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9065 (months ) Biowin4 (Primary Survey Model) : 3.5899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3497 Biowin6 (MITI Non-Linear Model): 0.0419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8401 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): 9.23E-010 Pa (6.92E-012 mm Hg) Log Koa (Koawin est ): 21.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E+003 Octanol/air (Koa) model: 6.31E+008 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 = 235.2490 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.327E+004 Log Koc: 4.522 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 = 1.893 (BCF = 78.12) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 2.23E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.56E+016 hours (2.317E+015 days) Half-Life from Model Lake : 6.066E+017 hours (2.527E+016 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 2.75e-008 0.595 1000 Water 9.47 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.587 1.3e+004 0 Persistence Time: 2.8e+003 hr
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