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3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,2-dimethyl-1-propanamine
CC(CNC)CN1c2ccccc2CCc3c1cccc3
InChI=1S/C19H24N2/c1-15(13-20-2)14-21-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)21/h3-10,15,20H,11-14H2,1-2H3
FUEUKSCRQNPXKS-UHFFFAOYSA-N
CSID:141149, http://www.chemspider.com/Chemical-Structure.141149.html (accessed 09:50, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.47 (Adapted Stein & Brown method) Melting Pt (deg C): 143.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-006 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 0.4429 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.747E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -6.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6720 Biowin2 (Non-Linear Model) : 0.2825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1994 (months ) Biowin4 (Primary Survey Model) : 3.0614 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1703 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3415 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): 0.00249 Pa (1.87E-005 mm Hg) Log Koa (Koawin est ): 11.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0012 Octanol/air (Koa) model: 0.163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0416 Mackay model : 0.0878 Octanol/air (Koa) model: 0.929 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.0328 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.461 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.836E+004 Log Koc: 4.946 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 = 3.316 (BCF = 2070) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 6.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.605E+005 hours (6686 days) Half-Life from Model Lake : 1.751E+006 hours (7.294E+004 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.00975 0.882 1000 Water 6.47 1.44e+003 1000 Soil 61.9 2.88e+003 1000 Sediment 31.6 1.3e+004 0 Persistence Time: 2.89e+003 hr
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