2,4-(N,N'-Diisopropyl)diamino-6-methanesulfonate ester 1,3,5-triazine | 247236-43-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 2,4-(N,N'-Diisopropyl)diamino-6-methanesulfonate ester 1,3,5-triazine
• 英文别名: [4,6-Bis(propan-2-ylamino)-1,3,5-triazin-2-yl] methanesulfonate
• CAS: 247236-43-7
• 化学式: C₁₀H₁₉N₅O₃S
• 分子量: 289.359
• InChiKey: FPAITWBTHDXIDM-UHFFFAOYSA-N

物化性质

• 沸点：
  454.3±28.0 °C(Predicted)
• 密度：
  1.316±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  115
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2,4-(N,N'-Diisopropyl)diamino-6-methanesulfonate ester 1,3,5-triazine 在 sodium hypochlorite 作用下， 生成 扑灭津- 2 -羟基
  参考文献：
  名称：

  水溶液中次氯酸钠对metry萘的氧化作用：动力学和机理。

  摘要：

  The reaction of the herbicide prometryne (C9H16N5-S-CH3) with sodium hypochlorite has been investigated from the kinetic and mechanistic stand point. Under the fixed experimental conditions: pH = 7, T = 25 degrees C, [NaClO]/[substrate] = (10(-3) M)/(10(-5) M), prometryne oxidation takes place according to the following pathway: R-S-CH3 (P) --> R-SO-CH3 (a) --> R-SO2-CH3 (b) --> R-O-SO2-CH3 (x) --> R-OH (c), where R stands for C9H16N5, i.e., the substituted triazine ring of prometryne and (x) is an unexpected intermediate never previously detected nor identified. After having synthesized the pure intermediates (a), (b), and (x), the values of the pseudo-first-order kinetic constants of the first three steps were experimentally obtained: [k(1) = (0.64 +/- 0.03) s(-1), k(2) = (1.81 +/- 0.05) x 10(-3) S-1 k(3) = (1.50 +/- 0.03) x 10(-4) s(-1)]. As for k(4), its value [(2.5 +/- 0.2) x 10(-5) s(-1)] has been calculated indirectly on the basis of the kinetic theory concerning consecutive reactions. All the steps were pseudo-first-order reactions with respect to their specific substrate. The effect of pH on the hydrolysis of (b) [(b) --> (c)], in the absence of NaClO, has been also assessed to better elucidate the mechanism of the overall pathway.

  DOI：

  10.1021/es00012a015
• 作为产物：
  描述：

  2,4-(N,N'-Diisopropyl)diamino-6-methylsulfonyl-1,3,5-triazine 在 sodium hypochlorite 作用下， 生成 2,4-(N,N'-Diisopropyl)diamino-6-methanesulfonate ester 1,3,5-triazine
  参考文献：
  名称：

  水溶液中次氯酸钠对metry萘的氧化作用：动力学和机理。

  摘要：

  The reaction of the herbicide prometryne (C9H16N5-S-CH3) with sodium hypochlorite has been investigated from the kinetic and mechanistic stand point. Under the fixed experimental conditions: pH = 7, T = 25 degrees C, [NaClO]/[substrate] = (10(-3) M)/(10(-5) M), prometryne oxidation takes place according to the following pathway: R-S-CH3 (P) --> R-SO-CH3 (a) --> R-SO2-CH3 (b) --> R-O-SO2-CH3 (x) --> R-OH (c), where R stands for C9H16N5, i.e., the substituted triazine ring of prometryne and (x) is an unexpected intermediate never previously detected nor identified. After having synthesized the pure intermediates (a), (b), and (x), the values of the pseudo-first-order kinetic constants of the first three steps were experimentally obtained: [k(1) = (0.64 +/- 0.03) s(-1), k(2) = (1.81 +/- 0.05) x 10(-3) S-1 k(3) = (1.50 +/- 0.03) x 10(-4) s(-1)]. As for k(4), its value [(2.5 +/- 0.2) x 10(-5) s(-1)] has been calculated indirectly on the basis of the kinetic theory concerning consecutive reactions. All the steps were pseudo-first-order reactions with respect to their specific substrate. The effect of pH on the hydrolysis of (b) [(b) --> (c)], in the absence of NaClO, has been also assessed to better elucidate the mechanism of the overall pathway.

  DOI：

  10.1021/es00012a015