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2-(5-Methoxy-2-phenyl-1H-indol-3-yl)-N,N-dimethylethanamine
CN(C)CCc1c2cc(ccc2[nH]c1c3ccccc3)OC
InChI=1S/C19H22N2O/c1-21(2)12-11-16-17-13-15(22-3)9-10-18(17)20-19(16)14-7-5-4-6-8-14/h4-10,13,20H,11-12H2,1-3H3
VSGPGYWZVPDDSK-UHFFFAOYSA-N
CSID:5293712, http://www.chemspider.com/Chemical-Structure.5293712.html (accessed 14:37, Jun 16, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.87 (Adapted Stein & Brown method) Melting Pt (deg C): 175.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-008 (Modified Grain method) Subcooled liquid VP: 5.24E-007 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): 78.46 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-012 atm-m3/mole Group Method: 7.73E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.159E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -9.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7168 Biowin2 (Non-Linear Model) : 0.7738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1828 (months ) Biowin4 (Primary Survey Model) : 3.1485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0074 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9405 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): 6.99E-005 Pa (5.24E-007 mm Hg) Log Koa (Koawin est ): 13.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0429 Octanol/air (Koa) model: 12.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.608 Mackay model : 0.775 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 284.5794 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.061 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.948E+005 Log Koc: 5.290 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 = 2.217 (BCF = 164.8) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 7.73E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.3E+007 hours (5.415E+005 days) Half-Life from Model Lake : 1.418E+008 hours (5.907E+006 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00106 0.902 1000 Water 8.97 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.8e+003 hr
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