1-hydroxytebuconazole

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-hydroxytebuconazole
• 英文别名: TEB_M324c；1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-1,3-diol
• 化学式: C₁₆H₂₂ClN₃O₂
• 分子量: 323.823
• InChiKey: SCQIVKOIYXXGEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  71.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  戊唑醇 在 dioxide titanium 作用下， 生成 4-(4-Chlorphenyl)-1-(1H-1,2,4-triazol-1-yl)-butan-2-on 、 3-Hydroxy-2,2-dimethyl-6-methylene-5-oxo-3-[1,2,4]triazol-1-ylmethyl-heptanedial 、 1-hydroxytebuconazole 、 1-(4-chlorophenyl)-3-hydroxy-4,4-dimethyl-3-([1,2,4]triazol-1-ylmethyl)-pentan-1-one
  参考文献：
  名称：

  Photocatalytic degradation kinetics and mechanisms of fungicide tebuconazole in aqueous TiO2 suspensions

  摘要：

  The photocatalytic degradation of tebuconazole (TEB), a common fungicide with numerous agricultural and urban uses, has been investigated under simulated solar irradiation. Response surface methodology (RSM) was employed to assess individual and interactive effects of the three main independent parameters (initial TEB concentration, irradiation intensity and catalyst concentration) on the efficiency of the process. Optimization results showed that maximum TEB degradation and TOC removal was achieved at the optimum conditions: C-TEB = 1 mg L-1, C-TiO2 - 550 mg L-1, I=650 W m(-2). By means of high resolution accurate mass liquid chromatography (HR-LC-MS) and gas chromatography-mass spectroscopy (GC-MS) nine transformation products were identified. The transformation of TEB pathways was found to proceed through tert-butyl chain cleavage, hydroxylation, oxidation and dechlorination pathways. Scavenging experiments showed that the degradation mechanism of TEB was mainly driven by HO center dot and h(+). Finally, the application of an acute toxicity test (Vibrio fischeri) to selected water samples resulted in a non-inhibitory effect of the bacterial bioluminescence. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.cattod.2014.09.023

文献信息

• High-performance liquid chromatographic/tandem mass spectrometric identification of the phototransformation products of tebuconazole on titanium dioxide
  作者：Paola Calza、Simone Baudino、Riccardo Aigotti、Claudio Baiocchi、Paolo Branca、Ezio Pelizzetti

  DOI：10.1002/jms.315

  日期：2002.6

  Tebuconazole is a widely used fungicide. The formation of by-products on irradiated titanium dioxide as a photocatalyst was evaluated. Several species derived from tebuconazole degradation were identified and characterized by HPLC/MS(n). A pattern of reactions accounting for the observed intermediates is proposed. Different parallel pathways are operating (and through these pathways the transformation

  戊唑醇是一种广泛使用的杀菌剂。评估了在作为光催化剂的辐照二氧化钛上副产物的形成。通过HPLC / MS（n）鉴定并鉴定了源自戊唑醇降解的几种物质。提出了一种解释了所观察到的中间体的反应模式。不同的平行途径在起作用（并通过这些途径进行分子的转化），从而导致了各种各样的中间体化合物。所有这些分子比戊唑醇更具亲水性。涉及的主要步骤是（1）分子的羟基化反应，形成具有[M + H]（+）324的三种物质；羟基化发生在两个邻位的C-1碳和芳环上; （2）裂解C-C键并释放叔丁基部分并形成具有m / z 250的物质; 类似于步骤1，同样在该种类上发生进一步的羟基化反应；（3）通过损失三唑部分而形成具有m / z 257的结构。