Оксадиазоновая кислота

Description

Oxadiazonic acid is a product of the oxidative transformation of the herbicide oxadiazone. The isopropyl group of the original molecule is oxidized to a tertiary alcohol and then to a carboxyl function, so an α,α-dimethylacetic fragment associated with the oxadiazolinone ring appears in the structure. Commercial purpose - analytical standard for monitoring residues and degradation products of oxadiazone.

Identification

• CAS No: 57198-84-2
• English name: Oxadiazon acid
• Chemical formula: C15H16Cl2N2O5
• DSSTox ID: DTXSID70205828
• Systematic name: 4-[2,4-dichloro-5-(1-methylethoxy)phenyl]-4,5-dihydro-α,α-dimethyl-5-oxo-1,3,4-oxadiazole-2-acetic acid
• Parent substance: oxadiazone, CAS 19666-30-9

Physico-chemical indicators

• Molecular Weight: 375.20394
• Exact weight: 374.044
• PSA: 88.4
• XLogP3: 4

Structure and properties

The molecule retains the core of the original herbicide: a 2,4-dichloro-5-isopropoxyphenyl substituent at the nitrogen of the 1,3,4-oxadiazol-2(3H)-one ring. The difference from oxadiazone is that instead of a tert-butyl group in position 5 there is a 2-methylpropanoic acid residue. The appearance of a carboxyl group increases the polar surface area to 88.4 and makes the compound capable of ionization, which is why it is more mobile in the soil solution than the original substance. At the same time, the calculated lipophilicity index remains high: XLogP3 is equal to 4.

Scope of application

• standard sample for chromatographic determination of oxadiazone residues and its metabolites using HPLC-MS/MS and GC-MS methods
• marker of oxadiazone degradation in soil, natural waters and plant products
• reference compound in studies of the metabolism and environmental fate of oxadiazone
• material for validating methods and constructing calibration dependencies in agrochemical control laboratories

Handling and storage

There is no GHS classification data for this compound in the product data sheet. Before receiving a safety data sheet from the supplier, handling is carried out according to the rules for pesticide metabolites: work in a fume hood, gloves and safety glasses, separate storage from food raw materials. Analytical standards are stored in tightly closed containers, protected from light.