Metolachlor ethanesulfonic acid
Grundinformationen
- CAS
171118-09-5- Standard-SMILES
CCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)C(C)COC- InChIKey
CIGKZVUEZXGYSV-UHFFFAOYSA-N- Summenformel
- C15H23NO5S
- Durchschnittliche Molmasse
- 329,4 g/mol
- Monoisotopische Masse
- 329,12969401
Überblick
2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2. It is an ether, an organosulfonic acid and an aromatic amide.
Namen und Bezeichner
- Bevorzugter Name
- Metolachlor ethanesulfonic acid
- IUPAC
- 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid
- Englischer Name
- Metolachlor ESA Na-salt, Pestanal
- Summenformel
- C15H23NO5S
- Molmasse
- 329.41
Namen und Synonyme
Metolachlor esa171118-09-5Metolachlor ethanesulfonic acidDTXSID103756725I8391P982-((2-Ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino)-2-oxoethanesulfonic acidEthanesulfonic acid, 2-((2-ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino)-2-oxo-DTXCID9017567CGA-354743 FREE ACIDMETOLACHLOR ETHANESULFONIC ACID (ESA)Ethanesulfonic acid, 2-[(2-ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino]-2-oxo-2-[(2-ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino]-2-oxoethanesulfonic acid
Weitere Namen anzeigen
Acetochlor Impurity 12metolachlor ethane sulfonic acidMetolachlor-ethane sulfonic acid (ESA) sodium
rac-2-((2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino)-2-oxoethanesulfonic acidrac-2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acidRefChem:818770CHEBI:83472Metolachlor ESA Na-salt, PestanalUNII-25I8391P982-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid2-((2-Ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino)-2-oxoethane-1-sulfonic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 92,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 459
Experimentelle und physikochemische Eigenschaften
Pesticides
Pesticides -> Herbicides -> Amide herbicides -> Anilide herbicides -> Chloroacetanilide herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide (Metolachlor ethanesulfonic acid (ESA)) -> USDA PDB
Pesticide degradation product
Collision Cross Section173.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1037567]
Physikochemische Eigenschaften
- Schmelzpunkt
- 66 °C · >66°C (dec.)
- Dichte
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- Aggregatzustand
- Solid
- pka
- -0.44 · -0.44±0.50(Predicted)
- Farbe
- Off-White to Yellow
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 28 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAquatic Chronic 2 (100%)
Toxikologische Informationen
USGS Health-Based Screening Levels for Evaluating Water-Quality
Metolachlor sulfonic acid
68651
Pesticide degradation product
also see CASRN 51218452
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Sicherheitsdaten
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H411
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Transformation products
Pesticides -> Herbicides -> Amide herbicides -> Anilide herbicides -> Chloroacetanilide herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Anwendungen
VerwendenMetolachlor ESA is a synthetic herbicide that belongs to the chloroacetanelide. It is commonly used in agriculture.
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