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- Double-bond stereo
(2E)-3-{3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl}-N-(4-methoxybenzyl)acrylamide
CN(C)CCC1=CNC2=C1C=C(C=C2)/C=C/C(=O)NCC3=CC=C(C=C3)OC
InChI=1S/C23H27N3O2/c1-26(2)13-12-19-16-24-22-10-6-17(14-21(19)22)7-11-23(27)25-15-18-4-8-20(28-3)9-5-18/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,27)/b11-7+
LBVZWEWTNUDWNS-YRNVUSSQSA-N
CSID:4827659, http://www.chemspider.com/Chemical-Structure.4827659.html (accessed 23:21, Apr 25, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.01 (Adapted Stein & Brown method) Melting Pt (deg C): 250.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-013 (Modified Grain method) Subcooled liquid VP: 2.3E-010 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): 10.97 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.681E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -16.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7593 Biowin2 (Non-Linear Model) : 0.7195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9230 (months ) Biowin4 (Primary Survey Model) : 3.2291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1565 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8810 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): 3.07E-008 Pa (2.3E-010 mm Hg) Log Koa (Koawin est ): 19.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97.8 Octanol/air (Koa) model: 1.95E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.4602 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 339.1202 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.889 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 22.709 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.498E+005 Log Koc: 5.875 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 = 1.630 (BCF = 42.71) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 3.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.437E+015 hours (1.432E+014 days) Half-Life from Model Lake : 3.749E+016 hours (1.562E+015 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 1.09e-008 0.741 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.284 1.3e+004 0 Persistence Time: 2.69e+003 hr
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