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2,6-Bis[(3-methoxypropyl)amino]-4-methylnicotinonitrile
Cc1cc(nc(c1C#N)NCCCOC)NCCCOC
InChI=1S/C15H24N4O2/c1-12-10-14(17-6-4-8-20-2)19-15(13(12)11-16)18-7-5-9-21-3/h10H,4-9H2,1-3H3,(H2,17,18,19)
PDHMWWBAQJNDIP-UHFFFAOYSA-N
CSID:93812, http://www.chemspider.com/Chemical-Structure.93812.html (accessed 11:22, Apr 23, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.64 (Adapted Stein & Brown method) Melting Pt (deg C): 168.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-007 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 62.43 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.428E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -15.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3468 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8944 (months ) Biowin4 (Primary Survey Model) : 3.0372 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0850 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0634 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): 0.000611 Pa (4.58E-006 mm Hg) Log Koa (Koawin est ): 17.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00491 Octanol/air (Koa) model: 8.38E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.151 Mackay model : 0.282 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.8525 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.012 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.66 Log Koc: 1.783 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 = 1.169 (BCF = 14.76) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.93E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.187E+013 hours (2.161E+012 days) Half-Life from Model Lake : 5.659E+014 hours (2.358E+013 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 1.4e-010 2.02 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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