BTS 44595
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| Category | Others |
| Catalog number | BBF-04482 |
| CAS | 139520-94-8 |
| Molecular Weight | 325.62 |
| Molecular Formula | C12H15Cl3N2O2 |
| Purity | ≥95% |
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Description
BTS 44595 is a metabolite of Prochloraz, an effective fungicide against cereal powdery mildew.
Specification
| Synonyms | 1-Propyl-1-[2-[2,4,6-tri-chlorophenoxy]ethyl]-urea; N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]urea; Prochloraz Metabolite BTS 44595; Urea, N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]- |
| Storage | Store at 2-8°C |
| IUPAC Name | 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea |
| Canonical SMILES | CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N |
| InChI | InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) |
| InChI Key | MPNJTIZLDHWBFX-UHFFFAOYSA-N |
Properties
| Appearance | White Solid |
| Boiling Point | 440.8±55.0°C (Predicted) |
| Melting Point | 69-71°C |
| Density | 1.357±0.06 g/cm3 (Predicted) |
| Solubility | Slightly soluble in Chloroform, Methanol |
Reference Reading
1. Review of the existing maximum residue levels for prochloraz according to Article 12 of Regulation (EC) No 396/2005
Ragnor Pedersen, Daniela Brocca, Jose Tarazona, Miguel Santos, Tunde Molnar, Luna Greco, Hermine Reich, Benedicte Vagenende, Alba Brancato, Ileana Miron, Alois Stanek, Christopher Lythgo, Laura Villamar-Bouza, Dimitra Kardassi, Angela Sacchi, Lucien Ferreira, Luis Carrasco Cabrera, European Food Safety Authority (EFSA), Paula Medina, Alfonso Lostia, Anne Theobald, Samira Jarrah, Renata Leuschner, Juergen Sturma, Zoltan Erdos, Chloe De Lentdecker EFSA J . 2018 Aug 27;16(8):e05401. doi: 10.2903/j.efsa.2018.5401.
According to Article 12 of Regulation (EC) No 396/2005, EFSA has reviewed the maximum residue levels (MRLs) currently established at European level for the pesticide active substance prochloraz. To assess the occurrence of prochloraz residues in plants, processed commodities, rotational crops and livestock, EFSA considered the conclusions derived in the framework of Directive 91/414/EEC, the MRLs established by the Codex Alimentarius Commission as well as the European authorisations reported by Member States (including the supporting residues data). Based on the assessment of the available data, MRL proposals were derived and a consumer risk assessment was carried out. Some information required by the regulatory framework was missing and a possible acute risk to consumers was identified. Hence, the consumer risk assessment is considered indicative only, some MRL proposals derived by EFSA still require further consideration by risk managers and measures for reduction of the consumer exposure should also be considered.
2. Synthesis and Structural Characterization of a Ubiquitous Transformation Product (BTS 40348) of Fungicide Prochloraz
Rubén Casas, Pilar G Rodríguez-Ortega, Bienvenida Gilbert-López, Antonio Marchal-Ingrain J Agric Food Chem . 2019 Aug 7;67(31):8641-8648. doi: 10.1021/acs.jafc.9b02305.
Prochloraz is a widely used imidazole fungicide that has to be analyzed together with its metabolites or transformation products for food safety monitoring purposes in the European Union. Although the focus in food of plant origin has been set on metabolites BTS 44595 and BTS 44596, we consider relevant the study of BTS 40348 metabolite, too, because it has been detected in both raw and processed foods based on citrus fruits in the EU. Metabolite BTS 40348 should be monitored in surface water due to its ecotoxicological effects. In this work, the synthesis and structural characterization of BTS 40348 metabolite of fungicide prochloraz is presented, because the structure is closely related to the chemistry and biological activity of the substance. Characterization using13C and1H NMR, infrared (IR), and Raman spectroscopy is detailed, together with confirmation by electrospray mass spectrometry analysis.
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Bio Calculators
* Our calculator is based on the following equation:
Concentration (start) x Volume (start) = Concentration (final) x Volume (final)
It is commonly abbreviated as: C1V1 = C2V2
* Total Molecular Weight:
g/mol
Tip: Chemical formula is case sensitive. C22H30N4O √ c22h30n40 ╳
