N,N-Diethyl-N'-(7-methoxy-5,11-dihydro[1]benzoxepino[3,4-b]pyridin-5-yl)-1,2-ethanediamine
CCN(CC)CCNC1c2cccnc2COc3c1cc(cc3)OC
InChI=1S/C20H27N3O2/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-25-19-9-8-15(24-3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3
LHJPLYUWEHXOOU-UHFFFAOYSA-N
CSID:2338768, http://www.chemspider.com/Chemical-Structure.2338768.html (accessed 05:10, Apr 20, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.24 (Adapted Stein & Brown method) Melting Pt (deg C): 185.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-008 (Modified Grain method) Subcooled liquid VP: 7.65E-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): 477.9 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3295 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]: 1.514E-011 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) : 0.6428 Biowin2 (Non-Linear Model) : 0.4764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8838 (months ) Biowin4 (Primary Survey Model) : 3.2459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1845 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2540 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): 0.000102 Pa (7.65E-007 mm Hg) Log Koa (Koawin est ): 16.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0294 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.515 Mackay model : 0.702 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.8810 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.722E+005 Log Koc: 5.236 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 2.74e-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
Click to predict properties on the Chemicalize site
Advertisement
Spotlight