Supercritical water oxidation (SCWO) of 41 N-containing compounds was examined under a stable temperature and pressure of 450 °C and 24 MPa, respectively, reaction time ranged from 0.5 to 6 min with 500% excess oxygen, resulted in the degradation rate constants of total organic carbon (k_TOC) and total nitrogen (k_TN) were 0.162–3.693 and 0.065–0.416 min⁻¹, respectively. The N-containing products were primary N₂, ammonium and nitrate. As for amino-group compounds, the main product was ammonia, while for nitro-group compounds, nitrate was the predominant. In terms of diazo and N-heterocyclic group compounds, the main products generally were nitrate and ammonium, respectively. Interestingly, 2-, 3- and 4-nitroaniline, containing both of nitro and amino group, would directly decompose into N₂. The reaction pathways of acid orange 74 was proposed based on Fukui indices, which generally included denitrification, ring-open and mineralization. Density functional theory (DFT) method was applied to calculate the quantum properties of the 41 N-containing compounds in order to further examine the relationship between TN removal and molecular structural characteristics. The correlation result showed that among all the 17 molecular characteristics, F(+)_n, F(-)_n, F(0)_n, and E_HOMO achieved high correlation coefficients.

在稳定的温度和450°C的压力和24 MPa的压力下分别检测了41种含N化合物的超临界水氧化（SCWO），反应时间为0.5至6分钟，过量氧气为500％，得出降解速率常数总有机碳（k _TOC）和总氮（k _TN）分别为0.162-3.693和0.065-0.416 min ^-1。含氮产物是初级N ₂，铵和硝酸盐。对于氨基化合物，主要产物是氨，而对于硝基化合物，主要是硝酸盐。就重氮和N-杂环基化合物而言，主要产物通常分别是硝酸盐和铵。有趣的是，同时含有硝基和氨基的2-，3-和4-硝基苯胺会直接分解为N _2。。根据福井指数提出了酸性橙74的反应途径，一般包括反硝化，开环和矿化。为了进一步研究TN去除与分子结构特征之间的关系，应用密度泛函理论（DFT）方法计算了41种含N化合物的量子性质。相关结果表明，在全部17种分子特性中，F（+）_n，F（-）_n，F（0）_n和E _HOMO均具有较高的相关系数。