1,2,7,9-四氯二苯并[1,4]二恶英 | 71669-23-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶英
• 中文名称: 1,2,7,9-四氯二苯并[1,4]二恶英
• 英文名称: 1,2,7,9-tetrachlorodibenzo-p-dioxin
• 英文别名: 1,2,7,9-tetrachlorodibenzodioxin；1,2,7,9-tetrachlordibenzodioxin；1,2,7,9-tetrachlorodioxine；1,2,7,9-TCDD；1,2,7,9-T₄CDD
• CAS: 71669-23-3
• 化学式: C₁₂H₄Cl₄O₂
• 分子量: 321.975
• InChiKey: QIKHBBZEUNSCAF-UHFFFAOYSA-N

物化性质

• 沸点：
  415.3±45.0 °C(Predicted)
• 密度：
  1.643±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,2',3,3',4,5'-Hexachlorodiphenyl ether 生成 1,2,7,9-四氯二苯并[1,4]二恶英
  参考文献：
  名称：

  LINDAHL R.; RAPPE C.; BUSER H. R., CHEMOSPHERE, 1980, 9, NO 5-6, 351-361

  摘要：

  DOI：

文献信息

• Copper-catalyzed chlorination and condensation of acetylene and dichloroacetylene
  作者：Philip H. Taylor、Andreas Wehrmeier、Sukh S. Sidhu、Dieter Lenoir、K.-W. Schramm、A. Kettrup

  DOI：10.1016/s0045-6535(99)00272-6

  日期：2000.6

  The chlorination and condensation of acetylene at low temperatures is demonstrated using copper chlorides as chlorinated agents coated to model borosilicate surfaces. Experiments with and without both a chlorine source and borosilicate surfaces indicate the absence of gas-phase and gas-surface reactions. Chlorination and condensation occur only in the presence of the copper catalyst. C2 through C8

  使用氯化铜作为模拟硼硅酸盐表面的氯化剂，证明了乙炔在低温下的氯化和缩合。在有和没有氯源和硼硅酸盐表面的情况下进行的实验表明，没有气相和气相表面反应。氯化和缩合仅在铜催化剂存在下发生。在废水中观察到C2至C8有机产物。仅从提取硼硅酸盐表面观察到PCDD / F。提出了与观察到的产物分布一致的全局反应模型。用二氯乙炔进行的类似实验表明，在不存在铜催化剂的情况下，反应性更高。在低温下在气相中和在存在硼硅酸盐表面的情况下观察到反应。仅在铜催化剂存在下观察到六氯苯的形成。仅从提取硼硅酸盐表面观察到PCDD / F。提出了一种由二氯乙炔形成六氯苯的整体反应模型。
• Isomer Distributions of Polychlorinated Dibenzo-<i>p</i>-dioxins/Dibenzofurans Formed during De Novo Synthesis on Incinerator Fly Ash
  作者：Ruud Addink、Harrie A. J. Govers、Kees Olie

  DOI：10.1021/es971077z

  日期：1998.7.1

  Polychlorinated dibenzo-p-dioxins (PCDD) and dibenzofurans (PCDF) emitted from municipal waste incinerators appear to have a chlorination pattern that is quite constant across various samples and conditions. This suggested that these patterns may he controlled by thermodynamic properties of the individual PCDD/F congeners, such as the free Gibbs energy of formation (Delta G degrees(f,T)) This would make prediction of the isomer composition of a particular sample (and hence its TEQ value) possible, based on values of Delta G degrees(f.T). A laboratory scale study was carried out with activated carbon on fly ash as the source of PCDD/F formation. Although it was found that the isomer distributions within homologues were independent of the reaction time (proof of thermodynamic control), other observations (lack of equilibrium/isomerization between isomers and lack of similarity between isomer distributions measured and predicted by Delta G degrees(f,T)) contradicted the possibility of thermodynamic control. Hence, this study could not confirm that de novo formation of PCDD/F could explain thermodynamically controlled isomer distributions in incinerators. Some recommendations for further work-time-based studies with precursors, isomerization studies with single congeners, and more data on Delta G degrees(f,T) values of PCDD/F-were made.
• Isomer-specific separation of 2,3,7,8-substituted polychlorinated dibenzo-p-dioxins by high-resolution gas chromatography/mass spectrometry
  作者：Hans Rudolf. Buser、Christoffer. Rappe

  DOI：10.1021/ac00267a034

  日期：1984.3.1
• High-resolution gas chromatography of the 22 tetrachlorodibenzo-p-dioxin isomers
  作者：Hans Rudolf. Buser、Christoffer. Rappe

  DOI：10.1021/ac50064a006

  日期：1980.12.1