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2-Amino-6-methyl-4-(4-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CC1CCc2c(c(c(c(n2)N)C#N)c3ccncc3)C1
InChI=1S/C16H16N4/c1-10-2-3-14-12(8-10)15(11-4-6-19-7-5-11)13(9-17)16(18)20-14/h4-7,10H,2-3,8H2,1H3,(H2,18,20)
LIKHXLCMRMLWIA-UHFFFAOYSA-N
CSID:579283, http://www.chemspider.com/Chemical-Structure.579283.html (accessed 18:05, May 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.09 (Adapted Stein & Brown method) Melting Pt (deg C): 178.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-008 (Modified Grain method) Subcooled liquid VP: 1.81E-006 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): 28.53 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13586 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 : 1.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.596E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -11.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7741 Biowin2 (Non-Linear Model) : 0.9056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3185 (weeks-months) Biowin4 (Primary Survey Model) : 3.3824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0688 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6953 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): 0.000241 Pa (1.81E-006 mm Hg) Log Koa (Koawin est ): 14.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 32.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.31 Mackay model : 0.499 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.2209 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.641 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.498750 E-17 cm3/molecule-sec Half-Life = 0.153 Days (at 7E11 mol/cm3) Half-Life = 3.668 Hrs Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.83E+004 Log Koc: 4.452 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 = 1.620 (BCF = 41.72) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.01E+009 hours (2.087E+008 days) Half-Life from Model Lake : 5.465E+010 hours (2.277E+009 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 2.32e-006 1.73 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.298 8.1e+003 0 Persistence Time: 1.78e+003 hr
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