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4-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-1-anilino-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
COc1cc(ccc1OCC=C)C2C(=C(N(C3=C2C(=O)CCC3)Nc4ccccc4)N)C#N
InChI=1S/C26H26N4O3/c1-3-14-33-22-13-12-17(15-23(22)32-2)24-19(16-27)26(28)30(29-18-8-5-4-6-9-18)20-10-7-11-21(31)25(20)24/h3-6,8-9,12-13,15,24,29H,1,7,10-11,14,28H2,2H3
WMRMMTAOYOBLBP-UHFFFAOYSA-N
CSID:3585741, http://www.chemspider.com/Chemical-Structure.3585741.html (accessed 22:29, Jun 15, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.28 (Adapted Stein & Brown method) Melting Pt (deg C): 265.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.22E-014 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 77.02 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 766.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.214E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -16.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4511 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9718 (months ) Biowin4 (Primary Survey Model) : 3.2557 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1806 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2833 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): 4.69E-009 Pa (3.52E-011 mm Hg) Log Koa (Koawin est ): 18.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 639 Octanol/air (Koa) model: 7.73E+005 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 = 212.4457 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.906875 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.845 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 : 3.566E+004 Log Koc: 4.552 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 = 1.172 (BCF = 14.88) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 2.09E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.893E+014 hours (2.455E+013 days) Half-Life from Model Lake : 6.429E+015 hours (2.679E+014 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 5.72e-007 0.73 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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