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2-Amino-4-(4-ethylphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CCc1ccc(cc1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4cccc(c4)[N+](=O)[O-])N)C#N
InChI=1S/C26H26N4O3/c1-4-16-8-10-17(11-9-16)23-20(15-27)25(28)29(18-6-5-7-19(12-18)30(32)33)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,28H2,1-3H3
OZWWISQEFNKKLS-UHFFFAOYSA-N
CSID:3164388, http://www.chemspider.com/Chemical-Structure.3164388.html (accessed 18:11, May 22, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.54 (Adapted Stein & Brown method) Melting Pt (deg C): 265.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-014 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.2309 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32263 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]: 1.889E-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) : 0.4196 Biowin2 (Non-Linear Model) : 0.0364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3546 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4783 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5455 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4470 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): 4.35E-009 Pa (3.26E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 690 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 = 99.0376 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.296 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.586E+005 Log Koc: 5.200 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 = 3.096 (BCF = 1247) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.89E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.521E+009 hours (2.717E+008 days) Half-Life from Model Lake : 7.114E+010 hours (2.964E+009 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.00639 1.52 1000 Water 3.82 4.32e+003 1000 Soil 80.3 8.64e+003 1000 Sediment 15.9 3.89e+004 0 Persistence Time: 6.92e+003 hr
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