N,N-Dimethyl-2-{3-[1-(2-pyridinyl)ethyl]-1H-inden-2-yl}ethanamine
CC(c1ccccn1)C2=C(Cc3c2cccc3)CCN(C)C
InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3
MVMQESMQSYOVGV-UHFFFAOYSA-N
CSID:20541, http://www.chemspider.com/Chemical-Structure.20541.html (accessed 04:04, Apr 19, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.67 (Adapted Stein & Brown method) Melting Pt (deg C): 146.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-007 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 154.3 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 239 mg/L (37 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.979 mg/L Wat Sol (Exper. database match) = 239.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.160E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -7.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3578 Biowin2 (Non-Linear Model) : 0.0208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9343 (months ) Biowin4 (Primary Survey Model) : 2.9820 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1758 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7510 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): 0.00197 Pa (1.48E-005 mm Hg) Log Koa (Koawin est ): 12.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00152 Octanol/air (Koa) model: 1.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0521 Mackay model : 0.108 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.5004 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.861 Min Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.345E+005 Log Koc: 5.921 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 = 3.135 (BCF = 1363) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 3.6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.781E+006 hours (1.159E+005 days) Half-Life from Model Lake : 3.034E+007 hours (1.264E+006 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.00061 0.046 1000 Water 7.96 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 23.2 1.3e+004 0 Persistence Time: 2.55e+003 hr
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