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- Double-bond stereo
(2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide
c1cc(ccc1CCNC(=O)/C=C/c2ccc(cc2)O)O
InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
RXGUTQNKCXHALN-BJMVGYQFSA-N
CSID:4523095, http://www.chemspider.com/Chemical-Structure.4523095.html (accessed 15:43, Jul 27, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.15 (Adapted Stein & Brown method) Melting Pt (deg C): 211.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.81E-012 (Modified Grain method) Subcooled liquid VP: 6.58E-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): 405.8 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3701.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.256E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -16.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1091 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5567 (weeks-months) Biowin4 (Primary Survey Model) : 3.6552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1962 Biowin6 (MITI Non-Linear Model): 0.0781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5766 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): 8.77E-008 Pa (6.58E-010 mm Hg) Log Koa (Koawin est ): 19.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.2 Octanol/air (Koa) model: 3.02E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.3150 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 105.9750 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.242 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.211 Hrs (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 = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.188E+005 Log Koc: 5.075 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 = 1.245 (BCF = 17.59) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 6.73E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.464E+015 hours (6.101E+013 days) Half-Life from Model Lake : 1.597E+016 hours (6.656E+014 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 1.04e-008 2.27 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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