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10-Methoxy-5H-dibenzo[b,f]azepine
COC1=Cc2ccccc2Nc3c1cccc3
InChI=1S/C15H13NO/c1-17-15-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15/h2-10,16H,1H3
ZKHZWXLOSIGIGZ-UHFFFAOYSA-N
CSID:70793, http://www.chemspider.com/Chemical-Structure.70793.html (accessed 17:16, May 16, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.69 (Adapted Stein & Brown method) Melting Pt (deg C): 126.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000108 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): 3.541 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.795E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -6.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0601 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5621 (weeks-months) Biowin4 (Primary Survey Model) : 3.4075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0360 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6155 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): 0.0144 Pa (0.000108 mm Hg) Log Koa (Koawin est ): 9.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000208 Octanol/air (Koa) model: 0.00132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00747 Mackay model : 0.0164 Octanol/air (Koa) model: 0.0954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.7996 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.541 Min Ozone Reaction: OVERALL Ozone Rate Constant = 125.999992 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 Min Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1093 Log Koc: 3.039 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 = 1.879 (BCF = 75.66) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.577E+004 hours (3574 days) Half-Life from Model Lake : 9.358E+005 hours (3.899E+004 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.00718 0.172 1000 Water 17.9 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.91 8.1e+003 0 Persistence Time: 1.09e+003 hr
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