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2-Amino-1-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-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)Cl)N)C#N
InChI=1S/C28H31ClN4O/c1-5-32(6-2)20-11-7-18(8-12-20)25-22(17-30)27(31)33(21-13-9-19(29)10-14-21)23-15-28(3,4)16-24(34)26(23)25/h7-14,25H,5-6,15-16,31H2,1-4H3
IAWXRORZTWXJNB-UHFFFAOYSA-N
CSID:2121549, http://www.chemspider.com/Chemical-Structure.2121549.html (accessed 15:25, Jun 16, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.52 (Adapted Stein & Brown method) Melting Pt (deg C): 270.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-014 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 0.0002694 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00023564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.329E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -17.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0845 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1612 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2913 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5502 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9165 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): 2.39E-009 Pa (1.79E-011 mm Hg) Log Koa (Koawin est ): 24.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+003 Octanol/air (Koa) model: 2.92E+011 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 = 125.7394 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.021 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.483E+006 Log Koc: 6.171 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 = 3.997 (BCF = 9924) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 2.59E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.927E+016 hours (2.053E+015 days) Half-Life from Model Lake : 5.375E+017 hours (2.24E+016 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 2.5e-009 2.04 1000 Water 1.09 4.32e+003 1000 Soil 59.3 8.64e+003 1000 Sediment 39.6 3.89e+004 0 Persistence Time: 1.33e+004 hr
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