- Double-bond stereo
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]acrylamide
COc1cc(ccc1O)/C=C/C(=O)NCCc2c[nH]c3c2cccc3
InChI=1S/C20H20N2O3/c1-25-19-12-14(6-8-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+
LWRQDNUXWLIWDB-VQHVLOKHSA-N
CSID:557005, http://www.chemspider.com/Chemical-Structure.557005.html (accessed 05:39, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.76 (Adapted Stein & Brown method) Melting Pt (deg C): 245.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-013 (Modified Grain method) Subcooled liquid VP: 4.13E-011 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): 25.3 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 100.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.957E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -17.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0999 Biowin2 (Non-Linear Model) : 0.9906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3250 (weeks-months) Biowin4 (Primary Survey Model) : 3.6161 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1697 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5589 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): 5.51E-009 Pa (4.13E-011 mm Hg) Log Koa (Koawin est ): 20.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 545 Octanol/air (Koa) model: 7.41E+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 = 259.1718 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 261.8318 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.714 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.412 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] Reaction With Nitrate Radicals May Be Important! 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 : 3.276E+005 Log Koc: 5.515 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 = 1.528 (BCF = 33.7) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 6.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.707E+016 hours (7.113E+014 days) Half-Life from Model Lake : 1.862E+017 hours (7.76E+015 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 1.73e-008 0.954 1000 Water 13.3 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.238 8.1e+003 0 Persistence Time: 1.76e+003 hr
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