- Double-bond stereo
(2E)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide
c1cc(c(cc1/C=C/C(=O)NCCCCN)O)O
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+
KTZNZCYTXQYEHT-GQCTYLIASA-N
CSID:4444185, http://www.chemspider.com/Chemical-Structure.4444185.html (accessed 16:02, 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) = 0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.97 (Adapted Stein & Brown method) Melting Pt (deg C): 197.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-011 (Modified Grain method) Subcooled liquid VP: 4.99E-009 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): 2295 log Kow used: 0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.089E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.33 (KowWin est) Log Kaw used: -19.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2240 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7290 (weeks-months) Biowin4 (Primary Survey Model) : 3.8147 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4906 Biowin6 (MITI Non-Linear Model): 0.2716 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2776 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): 6.65E-007 Pa (4.99E-009 mm Hg) Log Koa (Koawin est ): 19.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.51 Octanol/air (Koa) model: 8.49E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.3108 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.9708 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.487 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.443 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.421E+004 Log Koc: 4.153 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 = 0.500 (BCF = 3.162) log Kow used: 0.33 (estimated) Volatilization from Water: Henry LC: 1.51E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.134E+017 hours (2.556E+016 days) Half-Life from Model Lake : 6.692E+018 hours (2.788E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.85e-012 2.67 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 992 hr
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