3-Methyl-2,3,4,5-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-d]azepine
CN1CCC2=C(CC1)c3ccccc3Oc4c2cccc4
InChI=1S/C19H19NO/c1-20-12-10-14-15(11-13-20)17-7-3-5-9-19(17)21-18-8-4-2-6-16(14)18/h2-9H,10-13H2,1H3
RLYFYCIACXEKPZ-UHFFFAOYSA-N
CSID:62091, http://www.chemspider.com/Chemical-Structure.62091.html (accessed 12:25, Apr 19, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.50 (Adapted Stein & Brown method) Melting Pt (deg C): 146.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-007 (Modified Grain method) Subcooled liquid VP: 1.26E-005 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): 0.2657 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.015E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -6.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5421 Biowin2 (Non-Linear Model) : 0.2881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2733 (weeks-months) Biowin4 (Primary Survey Model) : 3.2367 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1424 Biowin6 (MITI Non-Linear Model): 0.0443 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3838 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): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Koawin est ): 11.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 0.217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.1824 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.516E+005 Log Koc: 5.742 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 = 3.532 (BCF = 3403) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 8.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+005 hours (4638 days) Half-Life from Model Lake : 1.214E+006 hours (5.06E+004 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.53 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 0.00064 0.0253 1000 Water 7.25 900 1000 Soil 46.4 1.8e+003 1000 Sediment 46.4 8.1e+003 0 Persistence Time: 1.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight