N,N-Dimethyl-1-(2,3,7,8-tetrahydro-1H-quinolino[1,8-ab][1]benzazepin-2-yl)methanamine
CN(C)CC1Cc2cccc3c2N(C1)c4ccccc4CC3
InChI=1S/C20H24N2/c1-21(2)13-15-12-18-8-5-7-17-11-10-16-6-3-4-9-19(16)22(14-15)20(17)18/h3-9,15H,10-14H2,1-2H3
NBRBSCHWUDZMQU-UHFFFAOYSA-N
CSID:117261, http://www.chemspider.com/Chemical-Structure.117261.html (accessed 05:10, Apr 20, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.62 (Adapted Stein & Brown method) Melting Pt (deg C): 149.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-007 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.2784 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.989E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -6.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3618 Biowin2 (Non-Linear Model) : 0.0207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8188 (months ) Biowin4 (Primary Survey Model) : 2.6442 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3546 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5607 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): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 12.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 0.286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.9542 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.934 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.122E+005 Log Koc: 5.050 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 = 3.435 (BCF = 2724) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 4.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.039E+005 hours (8496 days) Half-Life from Model Lake : 2.225E+006 hours (9.269E+004 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.00823 0.864 1000 Water 5.53 1.44e+003 1000 Soil 57.8 2.88e+003 1000 Sediment 36.7 1.3e+004 0 Persistence Time: 3.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight