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2-Amino-4-[4-(diethylamino)phenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CCN(CC)c1ccc(cc1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4ccc(cc4)OC)N)C#N
InChI=1S/C29H34N4O2/c1-6-32(7-2)20-10-8-19(9-11-20)26-23(18-30)28(31)33(21-12-14-22(35-5)15-13-21)24-16-29(3,4)17-25(34)27(24)26/h8-15,26H,6-7,16-17,31H2,1-5H3
GKLXONSTPIDDSL-UHFFFAOYSA-N
CSID:3140912, http://www.chemspider.com/Chemical-Structure.3140912.html (accessed 21:22, Jul 1, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.00 (Adapted Stein & Brown method) Melting Pt (deg C): 266.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-014 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 0.1767 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.190E-013 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) : 0.5833 Biowin2 (Non-Linear Model) : 0.1523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2241 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4038 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1758 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1152 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): 3.75E-009 Pa (2.81E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 801 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 = 297.1666 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.915 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 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 : 3.256E+005 Log Koc: 5.513 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 = 3.392 (BCF = 2466) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 2.19E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.799E+009 hours (2.416E+008 days) Half-Life from Model Lake : 6.326E+010 hours (2.636E+009 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.00381 0.7 1000 Water 3.13 4.32e+003 1000 Soil 67.3 8.64e+003 1000 Sediment 29.6 3.89e+004 0 Persistence Time: 7.16e+003 hr
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