Atmospheric Degradation\nof CH<sub>2</sub>C(CH<sub>3</sub>)C(O)O[CH<sub>2</sub>]<sub>4</sub>CH<sub>3</sub> by <sup>•</sup>OH Radicals: Reactivity,\nPOCP, and Carbonyl Formation

Relative\nrate studies of the gas-phase reaction of amyl methacrylate,\nCH<sub>2</sub>C(CH<sub>3</sub>)C(O)O[CH<sub>2</sub>]<sub>4</sub>CH<sub>3</sub>, with <sup>•</sup>OH radicals were performed\nat (298 ± 2) K and 1000 mbar. The experiments were conducted\nin an atmospheric Pyrex chamber coupled to <i>in situ</i> Fourier transform infrared spectroscopy (FTIR). The rate coefficient\nobtained from the average of several experiments was <i>k</i><sub>AMMA+•OH</sub> = (8.10 ± 1.98) × 10<sup>–11</sup> cm<sup>3</sup> molecule<sup>–1</sup> s<sup>–1</sup>. Additionally, product studies were conducted under conditions similar\nto those of the kinetic experiments by using <i>in situ</i> FTIR spectroscopy. Pentanal, butanal, and hydroxyacetone were identified\nas the main reaction products. The initial pathway for the degradation\nof amyl methacrylate with <sup>•</sup>OH radicals occurs via\naddition of <sup>•</sup>OH to the >CC< bond or\nhydrogen\nabstraction from the alkyl chain of the ester. The likelihood of hydrogen\natom abstraction is 25%, while the addition of hydroxyl radicals to\nthe double bond occurs with a probability of 75%. Based on these outcomes,\na degradation mechanism is postulated. Furthermore, the atmospheric\nimplications of the studied reaction were evaluated by estimating\nthe tropospheric lifetime of amyl methacrylate toward <sup>•</sup>OH radicals as τ<sub>OH</sub> = 3.43 h. Additionally, the Photochemical\nOzone Creation Potential (POCP) of 84 was calculated for the reaction\nstudied. Carbonyl compounds found as reaction products can exert a\nsubstantial influence on both air quality and public health.

Publication Details

Journal
Figshare
Published
2024-11-01
DOI
https://doi.org/10.1021/acs.jpca.4c04393.s001
Primary Topic
Atmospheric chemistry and aerosols
Type
article
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article

Atmospheric Degradation\nof CH2C(CH3)C(O)O[CH2]4CH3 by •OH Radicals: Reactivity,\nPOCP, and Carbonyl Formation

Figshare
Atmospheric chemistry and aerosols
article

Atmospheric Degradation\nof CH2C(CH3)C(O)O[CH2]4CH3 by •OH Radicals: Reactivity,\nPOCP, and Carbonyl Formation

article en

Abstract

Relative\nrate studies of the gas-phase reaction of amyl methacrylate,\nCH<sub>2</sub>C(CH<sub>3</sub>)C(O)O[CH<sub>2</sub>]<sub>4</sub>CH<sub>3</sub>, with <sup>•</sup>OH radicals were performed\nat (298 ± 2) K and 1000 mbar. The experiments were conducted\nin an atmospheric Pyrex chamber coupled to <i>in situ</i> Fourier transform infrared spectroscopy (FTIR). The rate coefficient\nobtained from the average of several experiments was <i>k</i><sub>AMMA+•OH</sub> = (8.10 ± 1.98) × 10<sup>–11</sup> cm<sup>3</sup> molecule<sup>–1</sup> s<sup>–1</sup>. Additionally, product studies were conducted under conditions similar\nto those of the kinetic experiments by using <i>in situ</i> FTIR spectroscopy. Pentanal, butanal, and hydroxyacetone were identified\nas the main reaction products. The initial pathway for the degradation\nof amyl methacrylate with <sup>•</sup>OH radicals occurs via\naddition of <sup>•</sup>OH to the >CC< bond or\nhydrogen\nabstraction from the alkyl chain of the ester. The likelihood of hydrogen\natom abstraction is 25%, while the addition of hydroxyl radicals to\nthe double bond occurs with a probability of 75%. Based on these outcomes,\na degradation mechanism is postulated. Furthermore, the atmospheric\nimplications of the studied reaction were evaluated by estimating\nthe tropospheric lifetime of amyl methacrylate toward <sup>•</sup>OH radicals as τ<sub>OH</sub> = 3.43 h. Additionally, the Photochemical\nOzone Creation Potential (POCP) of 84 was calculated for the reaction\nstudied. Carbonyl compounds found as reaction products can exert a\nsubstantial influence on both air quality and public health.

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Atmospheric chemistry and aerosols
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Atmospheric Degradation\nof CH<sub>2</sub>C(CH<sub>3</sub>)C(O)O[CH<sub>2</sub>]<sub>4</sub>CH<sub>3</sub> by <sup>•</sup>OH Radicals: Reactivity,\nPOCP, and Carbonyl Formation · Figshare (2024) | TGRS Research Map | TGRS