Try beta.chemspider
N,N-Dimethyl-2-(2-methyl-6,7-dihydroindolo[1,7-ab][1]benzazepin-1-yl)ethanamine
Cc1c2cccc3c2n(c1CCN(C)C)-c4ccccc4CC3
InChI=1S/C21H24N2/c1-15-18-9-6-8-17-12-11-16-7-4-5-10-20(16)23(21(17)18)19(15)13-14-22(2)3/h4-10H,11-14H2,1-3H3
TZGIJHSIMPTQSE-UHFFFAOYSA-N
CSID:38671, http://www.chemspider.com/Chemical-Structure.38671.html (accessed 00:38, Apr 30, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.05 (Adapted Stein & Brown method) Melting Pt (deg C): 173.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-008 (Modified Grain method) Subcooled liquid VP: 1.09E-006 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): 0.3084 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-012 atm-m3/mole Group Method: 3.46E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.066E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -10.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6160 Biowin2 (Non-Linear Model) : 0.2264 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9722 (months ) Biowin4 (Primary Survey Model) : 2.8464 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2963 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7771 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): 0.000145 Pa (1.09E-006 mm Hg) Log Koa (Koawin est ): 15.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0206 Octanol/air (Koa) model: 750 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.427 Mackay model : 0.623 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.9229 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.840 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.539E+006 Log Koc: 6.187 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 = 3.332 (BCF = 2149) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 3.46E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.952E+007 hours (1.23E+006 days) Half-Life from Model Lake : 3.221E+008 hours (1.342E+007 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.000239 0.895 1000 Water 5.19 1.44e+003 1000 Soil 68.4 2.88e+003 1000 Sediment 26.4 1.3e+004 0 Persistence Time: 3.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight