Li, Chao published the artcileQuantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic pathways, Product Details of C9H10O2, the main research area is organic contaminant hydrated electron pathway reaction rate constant QSAR; Hydrated electron (e(aq)(−)); QSAR models; Quantum chemical calculation; Second order rate constants; Single electron transfer.
The hydrated electron (e-aq)-based reduction processes are promising for removing organic pollutants in water engineering systems. The reductive kinetics, especially the second order rate constants (keaq-) of e-aq with organic compounds, is important for evaluating and modeling the advanced reduction processes. In this study, the keaq-values for aliphatic compounds and phenyl-based compounds are, for the first time, modeled by the quant. structure-activity relationship (QSAR) method. The structural features governing the reactivity of two classes of organic compounds toward e-aq were revealed, and the energy of the LUMO (ELUMO), one-electron reduction potential (ERED) and polarizability (a) were found to be the important mol. parameters in both two models. The built QSAR models provide robust predictive tools for estimating the removal of emerging pollutants using e-aq during wastewater treatment processes. Addnl., quantum chem. calculations were employed to probe into the mechanism and feasibility of the single electron transfer (SET) pathway in the e-aq-based reduction process. The thermodn. investigation suggests that the compounds with electron-withdrawing groups tend to possess higher keaq- and lower Gibbs free energy (ΔGSET) and Gibbs free energies of activation (Δ‡GoSET) than the ones with electron-donating groups, indicating the SET process occurs more readily. It is also found that the refractory halogenated compounds can achieve dehalogenation via the SET pathway.
Water Research published new progress about Benzenoid aromatic compounds Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Product Details of C9H10O2.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics