8-Ethyl-3,3-dimethyl-6-[(tetrahydro-2-furanylmethyl)amino]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CCc1c2c(c(c(n1)NCC3CCCO3)C#N)CC(OC2)(C)C
InChI=1S/C18H25N3O2/c1-4-16-15-11-23-18(2,3)8-13(15)14(9-19)17(21-16)20-10-12-6-5-7-22-12/h12H,4-8,10-11H2,1-3H3,(H,20,21)
XYVYMDPIBNZUQP-UHFFFAOYSA-N
CSID:572688, http://www.chemspider.com/Chemical-Structure.572688.html (accessed 08:29, Dec 2, 2023)
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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.14 (Adapted Stein & Brown method) Melting Pt (deg C): 179.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-008 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 2.947 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.239E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -13.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2532 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6915 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3200 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4336 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): 0.000203 Pa (1.52E-006 mm Hg) Log Koa (Koawin est ): 17.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0148 Octanol/air (Koa) model: 3.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.348 Mackay model : 0.542 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.8765 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.474 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 218.7 Log Koc: 2.340 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 = 2.243 (BCF = 175.1) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.999E+011 hours (3.333E+010 days) Half-Life from Model Lake : 8.726E+012 hours (3.636E+011 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 3.81e-009 4.95 1000 Water 4.26 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.12 3.89e+004 0 Persistence Time: 7.96e+003 hr
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