Carbon, hydrogen, and nitrogen isotope fractionation associated with oxidative transformation of substituted aromatic N-alkyl amines

Environ Sci Technol. 2012 Jul 3;46(13):7189-98. doi: 10.1021/es300819v. Epub 2012 Jun 18.

Abstract

We investigated the mechanisms and isotope effects associated with the N-dealkylation and N-atom oxidation of substituted N-methyl- and N,N-dimethylanilines to identify isotope fractionation trends for the assessment of oxidations of aromatic N-alkyl moieties by compound-specific isotope analysis (CSIA). In laboratory batch model systems, we determined the C, H, and N isotope enrichment factors for the oxidation by MnO(2) and horseradish peroxidase (HRP), derived apparent (13)C-, (2)H-, and (15)N-kinetic isotope effects (AKIEs), and characterized reaction products. The N-atom oxidation pathway leading to radical coupling products typically exhibited inverse (15)N-AKIEs (up to 0.991) and only minor (13)C- and (2)H-AKIEs. Oxidative N-dealkylation, in contrast, was subject to large normal (13)C- and (2)H-AKIEs (up to 1.019 and 3.1, respectively) and small (15)N-AKIEs. Subtle changes of the compound's electronic properties due to different types of aromatic and/or N-alkyl substituents resulted in changes of reaction mechanisms, rate-limiting step(s), and thus isotope fractionation trends. The complex sequence of electron and proton transfers during the oxidative transformation of substituted aromatic N-alkyl amines suggests highly compound- and mechanism-dependent isotope effects precluding extrapolations to other organic micropollutants reacting along the same degradation pathways.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Aniline Compounds / chemistry*
  • Aniline Compounds / metabolism
  • Armoracia / enzymology
  • Carbon / analysis*
  • Horseradish Peroxidase / metabolism
  • Hydrocarbons, Aromatic / chemistry*
  • Hydrocarbons, Aromatic / metabolism
  • Hydrogen / analysis*
  • Isotopes / analysis
  • Manganese Compounds / chemistry
  • Nitrogen / analysis*
  • Oxidation-Reduction
  • Oxides / chemistry

Substances

  • Aniline Compounds
  • Hydrocarbons, Aromatic
  • Isotopes
  • Manganese Compounds
  • Oxides
  • N,N-dimethylaniline
  • Carbon
  • Hydrogen
  • Horseradish Peroxidase
  • Nitrogen
  • manganese dioxide