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2-amino-6-[2-(cyclopropylmethoxy)-6-hydroxy-phenyl]-4-(4-piperidyl)pyridine-3-carbonitrile
c1cc(c(c(c1)OCC2CC2)c3cc(c(c(n3)N)C#N)C4CCNCC4)O
InChI=1S/C21H24N4O2/c22-11-16-15(14-6-8-24-9-7-14)10-17(25-21(16)23)20-18(26)2-1-3-19(20)27-12-13-4-5-13/h1-3,10,13-14,24,26H,4-9,12H2,(H2,23,25)
DYVFBWXIOCLHPP-UHFFFAOYSA-N
CSID:11280739, http://www.chemspider.com/Chemical-Structure.11280739.html (accessed 09:34, Apr 28, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.30 (Adapted Stein & Brown method) Melting Pt (deg C): 244.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-013 (Modified Grain method) Subcooled liquid VP: 4.53E-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): 33.01 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.746E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -18.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9489 Biowin2 (Non-Linear Model) : 0.9776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9101 (months ) Biowin4 (Primary Survey Model) : 3.2212 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0045 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5176 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): 6.04E-009 Pa (4.53E-011 mm Hg) Log Koa (Koawin est ): 23.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 497 Octanol/air (Koa) model: 2.56E+010 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 = 297.5389 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.883 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.717E+005 Log Koc: 5.235 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 = 2.464 (BCF = 290.9) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 3.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.701E+017 hours (1.542E+016 days) Half-Life from Model Lake : 4.038E+018 hours (1.682E+017 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 4.48e-010 0.863 1000 Water 8.35 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.27 1.3e+004 0 Persistence Time: 2.95e+003 hr
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