- Charge
N,N-Diethyl-2-(5-methoxy-1H-indol-3-yl)ethanaminium
CC[NH+](CC)CCc1c[nH]c2c1cc(cc2)OC
InChI=1S/C15H22N2O/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15/h6-7,10-11,16H,4-5,8-9H2,1-3H3/p+1
KGDVJQQWCDDEPP-UHFFFAOYSA-O
CSID:3602313, http://www.chemspider.com/Chemical-Structure.3602313.html (accessed 15:41, Mar 28, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.84 (Adapted Stein & Brown method) Melting Pt (deg C): 128.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-006 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 683.5 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.71E-011 atm-m3/mole Group Method: 1.41E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.570E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -8.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6116 Biowin2 (Non-Linear Model) : 0.5282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2670 (weeks-months) Biowin4 (Primary Survey Model) : 3.2129 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2163 Biowin6 (MITI Non-Linear Model): 0.0831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7250 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): 0.00475 Pa (3.56E-005 mm Hg) Log Koa (Koawin est ): 11.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000632 Octanol/air (Koa) model: 0.0916 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0223 Mackay model : 0.0481 Octanol/air (Koa) model: 0.88 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.3694 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.985 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.886E+004 Log Koc: 4.276 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 = 1.615 (BCF = 41.2) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.41E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.517E+005 hours (2.716E+004 days) Half-Life from Model Lake : 7.11E+006 hours (2.963E+005 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.00868 0.866 1000 Water 14.3 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.332 8.1e+003 0 Persistence Time: 1.53e+003 hr
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