1-[(2,5-Dimethoxyphenyl)(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
O(c1cc(c(OC)cc1)C(c2ncccc2C)N3CCCNCC3)C CopyCopied
InChI=1S/C20H27N3O2/c1-15-6-4-10-22-19(15)20(23-12-5-9-21-11-13-23)17-14-16(24-2)7-8-18(17)25-3/h4,6-8,10,14,20-21H,5,9,11-13H2,1-3H3 CopyCopied
BNPSEVSJWMKLTE-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.09 (Adapted Stein & Brown method) Melting Pt (deg C): 189.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-009 (Modified Grain method) Subcooled liquid VP: 4.62E-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): 6157 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.334E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -14.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6975 Biowin2 (Non-Linear Model) : 0.6184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8090 (months ) Biowin4 (Primary Survey Model) : 3.1773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1822 Biowin6 (MITI Non-Linear Model): 0.0228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7349 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): 6.16E-005 Pa (4.62E-007 mm Hg) Log Koa (Koawin est ): 16.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0487 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.638 Mackay model : 0.796 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.2793 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.678E+005 Log Koc: 5.225 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 = 1.430 (BCF = 26.9) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 2.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.127E+012 hours (2.136E+011 days) Half-Life from Model Lake : 5.594E+013 hours (2.331E+012 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 3.86e-009 1.08 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.179 1.3e+004 0 Persistence Time: 2.56e+003 hr
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