2-Amino-4-(2-chlorophenyl)-1-(dimethylamino)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CN(C)N1C2=C(C(C(=C1N)C#N)c3ccccc3Cl)C(=O)CCC2
InChI=1S/C18H19ClN4O/c1-22(2)23-14-8-5-9-15(24)17(14)16(12(10-20)18(23)21)11-6-3-4-7-13(11)19/h3-4,6-7,16H,5,8-9,21H2,1-2H3
ABEVPTIRWDFIDX-UHFFFAOYSA-N
CSID:2934571, http://www.chemspider.com/Chemical-Structure.2934571.html (accessed 11:41, Mar 28, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.96 (Adapted Stein & Brown method) Melting Pt (deg C): 207.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-010 (Modified Grain method) Subcooled liquid VP: 4.92E-008 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): 2700 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.456E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -12.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9242 Biowin2 (Non-Linear Model) : 0.8811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0797 (months ) Biowin4 (Primary Survey Model) : 3.0751 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0042 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7631 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): 6.56E-006 Pa (4.92E-008 mm Hg) Log Koa (Koawin est ): 14.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.457 Octanol/air (Koa) model: 44.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.3470 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs 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): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.35E+004 Log Koc: 4.130 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 = 0.334 (BCF = 2.158) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 2.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.675E+011 hours (1.531E+010 days) Half-Life from Model Lake : 4.009E+012 hours (1.67E+011 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 7.35e-007 0.853 1000 Water 37.9 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.41e+003 hr
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