- Double-bond stereo
4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]amino}butanoic acid
c1cc(c(cc1/C=C/C(=O)NCCCC(=O)O)O)O
InChI=1S/C13H15NO5/c15-10-5-3-9(8-11(10)16)4-6-12(17)14-7-1-2-13(18)19/h3-6,8,15-16H,1-2,7H2,(H,14,17)(H,18,19)/b6-4+
RYLVNNKAVDBBNU-GQCTYLIASA-N
CSID:4952503, http://www.chemspider.com/Chemical-Structure.4952503.html (accessed 01:29, Apr 20, 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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.04 (Adapted Stein & Brown method) Melting Pt (deg C): 216.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-012 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 2.438e+004 log Kow used: 0.56 (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: Phenols-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.410E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -20.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1357 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0361 (weeks ) Biowin4 (Primary Survey Model) : 4.1354 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5445 Biowin6 (MITI Non-Linear Model): 0.3944 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2611 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.49E-008 Pa (3.37E-010 mm Hg) Log Koa (Koawin est ): 21.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.8 Octanol/air (Koa) model: 2.65E+008 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 = 54.5953 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 57.2553 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.351 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.242 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 518.7 Log Koc: 2.715 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: 0.56 (estimated) Volatilization from Water: Henry LC: 8.23E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.159E+019 hours (4.828E+017 days) Half-Life from Model Lake : 1.264E+020 hours (5.267E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.11e-012 3.99 1000 Water 37.2 360 1000 Soil 62.8 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 591 hr
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