8-Ethyl-3,3-dimethyl-6-{[2-(4-morpholinyl)ethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CCc1c2c(c(c(n1)NCCN3CCOCC3)C#N)CC(OC2)(C)C
InChI=1S/C19H28N4O2/c1-4-17-16-13-25-19(2,3)11-14(16)15(12-20)18(22-17)21-5-6-23-7-9-24-10-8-23/h4-11,13H2,1-3H3,(H,21,22)
AJXCWDVJCAMSCX-UHFFFAOYSA-N
CSID:657895, http://www.chemspider.com/Chemical-Structure.657895.html (accessed 19:00, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.73 (Adapted Stein & Brown method) Melting Pt (deg C): 193.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-009 (Modified Grain method) Subcooled liquid VP: 2.82E-007 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): 218.2 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1768e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.867E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -15.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4723 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3725 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5605 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4346 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6420 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): 3.76E-005 Pa (2.82E-007 mm Hg) Log Koa (Koawin est ): 18.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0798 Octanol/air (Koa) model: 6.32E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.865 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.9585 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.698 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315.5 Log Koc: 2.499 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 = 1.310 (BCF = 20.44) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.87E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.808E+014 hours (1.17E+013 days) Half-Life from Model Lake : 3.063E+015 hours (1.276E+014 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 5.21e-011 1.4 1000 Water 10.6 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 0.12 3.89e+004 0 Persistence Time: 5.13e+003 hr
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