N-(tert-Butyl)-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide | 889062-05-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(tert-Butyl)-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide
• 英文别名: N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide
• CAS: 889062-05-9
• 化学式: C₁₀H₁₈N₄O₂
• 分子量: 226.279
• InChiKey: ROZCMVNPWNQNEH-UHFFFAOYSA-N

物化性质

• 熔点：
  203-205°C
• 密度：
  1.21
• 溶解度：
  可溶于氯仿（少许）、DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  73.8
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为产物：
  描述：

  胺唑草酮 以 水 为溶剂， 生成 N-(tert-Butyl)-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide 、 4-amino-5-oxo-3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide 、 4-amino-N-tert-butyl-3-(2-hydroxypropan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide 、 4-amino-5-(2-hydroxypropan-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
  参考文献：
  名称：

  Degradation of amicarbazone herbicide by photochemical processes

  摘要：

  Amicarbazone is a triazolinone herbicide developed to replace atrazine in the world market. Several technologies have been studied aiming at removing pesticides from wastewater, seeking to study the degradation mechanisms involved and the degree of toxicity of the transformation products formed. In this context, our main goal was to study the degradation of amicarbazone in aqueous solution by direct photolysis, suggesting possible chemical structures for the transformation products according to a theoretical and fundamental approach. The effects of herbicide initial concentration, pH, dissolved oxygen and nitrate concentrations, the role of singlet oxygen, and the presence of propan-2-ol as a free radical scavenger in amicarbazone photodegradation are discussed for the first time. Among these variables, pH showed influence on the photochemical degradation pathway. For instance, the transformation product amicarbazole was obtained under mildly acidic conditions, while 4-amino-5-oxo-3-(propan-2-yl)-4,5dihydro-1H-1,2,4-triazole-1-carboxamide intermediate was found in both acidic and basic conditions. A primary degradation product formed as a result of deamination in acidic medium was found out. Concerning the effect of the variables involved in the process, the lowest AMZ half-life of 120 min was achieved under the following conditions: pH =3; [AMZ](0) = 50 mg L-1; 75W LP-Hg lamp. (C) 2013 Elsevier B.V.. All rights reserved.

  DOI：

  10.1016/j.jphotochem.2013.10.013