Molinate

Synonyms: Ordram, "S-Ethyl azepane-1-carbothioate", "Jalan", "Molmate", "Higalnate", "Hydram", "Yulan", "Yalan", "Felan", "Sakkimol", "Stauffer R-4,572", "Molinate estrella", "S-Ethyl hexahydro-1H-azepine-1-carbothioate", "Malerbane Giavoni L", "S-Ethyl-N-hexamethylenethiocarbamate", "Ethyl 1-hexamethyleneiminecarbothiolate", "S-Ethyl N,N-hexamethylenethiocarbamate", "S-Ethyl hexahydroazepine-1-carbothioate"

Source: molinate is a selective thiocarbamate herbicide used to control broad-leaved and grassy plants in rice and other crops.

Identifiers:

IUPAC Name: S-ethyl azepane-1-carbothioate
CAS Number: 2212-67-1
PubChem ID: 16653
InChiKey: DEDOPGXGGQYYMW-UHFFFAOYSA-N
Canonical SMILES: CCSC(=O)N1CCCCCC1

Structural Properties:

Molecular Formula: C₉H₁₇NOS
Molecular Weight: 187,300

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 12

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Evidence Supporting This Chemical as an Emerging Contaminant

Banjac, Z., Ginebreda, A., Kuzmanovic, M., Marc?, R., Nadal, M., Riera, J. M., & Barcel?, D. (2015). Emission factor estimation of ca. 160 emerging organic microcontaminants by inverse modeling in a Mediterranean river basin (Llobregat, NE Spain). Science of the Total Environment, 520, 241-252.

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