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4-(2,3-Dimethoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cccc(c3OC)OC)C(=O)Nc4ccccc4OC
InChI=1S/C28H32N2O5/c1-16-23(27(32)30-18-11-7-8-12-21(18)33-4)24(17-10-9-13-22(34-5)26(17)35-6)25-19(29-16)14-28(2,3)15-20(25)31/h7-13,24,29H,14-15H2,1-6H3,(H,30,32)
RDUFHCMHXBZVQW-UHFFFAOYSA-N
CSID:2395351, http://www.chemspider.com/Chemical-Structure.2395351.html (accessed 17:37, May 21, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.89 (Adapted Stein & Brown method) Melting Pt (deg C): 284.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-015 (Modified Grain method) Subcooled liquid VP: 3E-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): 1.036 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39372 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]: 2.464E-015 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) : 1.1579 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6324 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3150 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2134 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): 4E-010 Pa (3E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E+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 = 233.4399 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 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 : 1.358E+005 Log Koc: 5.133 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 = 1.995 (BCF = 98.89) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 2.46E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.188E+011 hours (2.162E+010 days) Half-Life from Model Lake : 5.66E+012 hours (2.358E+011 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.00199 0.691 1000 Water 5.5 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.598 3.89e+004 0 Persistence Time: 6.27e+003 hr
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