- Charge
2-Methyl-1,3,4,14b-tetrahydro-2H-dibenzo[b,f]pyrazino[1,2-d][1,4]oxazepin-5-ium
CN1CC[NH+]2c3ccccc3Oc4ccccc4C2C1
InChI=1S/C17H18N2O/c1-18-10-11-19-14-7-3-5-9-17(14)20-16-8-4-2-6-13(16)15(19)12-18/h2-9,15H,10-12H2,1H3/p+1
FLKMYURXUSKAMN-UHFFFAOYSA-O
CSID:4421267, http://www.chemspider.com/Chemical-Structure.4421267.html (accessed 06:04, Mar 29, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.90 (Adapted Stein & Brown method) Melting Pt (deg C): 144.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-006 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 19.6 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.950E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -8.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3421 Biowin2 (Non-Linear Model) : 0.0488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0429 (months ) Biowin4 (Primary Survey Model) : 2.9646 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0609 Biowin6 (MITI Non-Linear Model): 0.0275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3056 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): 0.00359 Pa (2.69E-005 mm Hg) Log Koa (Koawin est ): 11.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000836 Octanol/air (Koa) model: 0.0724 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0293 Mackay model : 0.0627 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.9844 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.108 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.821E+004 Log Koc: 4.450 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 = 1.904 (BCF = 80.19) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.802E+006 hours (2.001E+005 days) Half-Life from Model Lake : 5.238E+007 hours (2.183E+006 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.000968 0.937 1000 Water 9.63 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.612 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight