Try beta.chemspider
4-(2-Methoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
Cc1cccc(n1)NC(=O)C2=C(NC3=C(C2c4ccccc4OC)C(=O)CC(C3)(C)C)C
InChI=1S/C26H29N3O3/c1-15-9-8-12-21(27-15)29-25(31)22-16(2)28-18-13-26(3,4)14-19(30)24(18)23(22)17-10-6-7-11-20(17)32-5/h6-12,23,28H,13-14H2,1-5H3,(H,27,29,31)
PVORHCXTULLPFG-UHFFFAOYSA-N
CSID:3340675, http://www.chemspider.com/Chemical-Structure.3340675.html (accessed 02:15, Jul 8, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.62 (Adapted Stein & Brown method) Melting Pt (deg C): 269.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-014 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.3842 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.678 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.675E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8157 Biowin2 (Non-Linear Model) : 0.5672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5592 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2195 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0657 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1410 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): 2.52E-009 Pa (1.89E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.8959 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 9.478E+004 Log Koc: 4.977 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 = 2.640 (BCF = 436.9) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 5.68E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.143E+010 hours (8.93E+008 days) Half-Life from Model Lake : 2.338E+011 hours (9.741E+009 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.00387 0.764 1000 Water 4.88 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 5.02 3.89e+004 0 Persistence Time: 6.01e+003 hr
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