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2-Amino-4-{5-[(4-bromophenoxy)methyl]-2-furyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
c1cc(ccc1OCc2ccc(o2)c3c4c(nc(c3C#N)N)CCCC4)Br
InChI=1S/C21H18BrN3O2/c22-13-5-7-14(8-6-13)26-12-15-9-10-19(27-15)20-16-3-1-2-4-18(16)25-21(24)17(20)11-23/h5-10H,1-4,12H2,(H2,24,25)
IAEJZXMTLJRJFE-UHFFFAOYSA-N
CSID:861279, http://www.chemspider.com/Chemical-Structure.861279.html (accessed 03:42, Jul 4, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.77 (Adapted Stein & Brown method) Melting Pt (deg C): 227.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-011 (Modified Grain method) Subcooled liquid VP: 4.27E-009 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): 0.01226 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.307E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -11.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8741 Biowin2 (Non-Linear Model) : 0.9001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9850 (months ) Biowin4 (Primary Survey Model) : 3.0940 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0440 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0459 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): 5.69E-007 Pa (4.27E-009 mm Hg) Log Koa (Koawin est ): 16.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.27 Octanol/air (Koa) model: 1.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1984 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.533499 E-17 cm3/molecule-sec Half-Life = 0.056 Days (at 7E11 mol/cm3) Half-Life = 1.339 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.931E+005 Log Koc: 5.693 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 = 3.791 (BCF = 6184) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.798E+009 hours (2.416E+008 days) Half-Life from Model Lake : 6.325E+010 hours (2.636E+009 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.000177 0.762 1000 Water 2.87 1.44e+003 1000 Soil 53.1 2.88e+003 1000 Sediment 44 1.3e+004 0 Persistence Time: 4.89e+003 hr
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