Try beta.chemspider
5-Methyl-10,11-dihydro-5H-dibenzo[b,f]azepine
CN1c2ccccc2CCc3c1cccc3
InChI=1S/C15H15N/c1-16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16/h2-9H,10-11H2,1H3
VTSFLGMBTHXJSM-UHFFFAOYSA-N
CSID:3659832, http://www.chemspider.com/Chemical-Structure.3659832.html (accessed 04:38, Apr 26, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.87 (Adapted Stein & Brown method) Melting Pt (deg C): 95.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000119 (Modified Grain method) Subcooled liquid VP: 0.000575 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): 0.2323 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -3.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.2627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3322 (weeks-months) Biowin4 (Primary Survey Model) : 3.1207 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0406 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3254 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): 0.0767 Pa (0.000575 mm Hg) Log Koa (Koawin est ): 8.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-005 Octanol/air (Koa) model: 3.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00141 Mackay model : 0.00312 Octanol/air (Koa) model: 0.00273 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5624 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7974 Log Koc: 3.902 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 = 3.012 (BCF = 1028) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 1.16E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 74.49 hours (3.104 days) Half-Life from Model Lake : 934 hours (38.92 days) Removal In Wastewater Treatment: Total removal: 71.27 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.48 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0489 1.26 1000 Water 12.8 900 1000 Soil 67.5 1.8e+003 1000 Sediment 19.7 8.1e+003 0 Persistence Time: 1.28e+003 hr
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