HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
O-(6-Chlor-3-phenylpyridazin-4-yl)-S-octylthiocarbonat
PYRIDATE · PIRATE · Pridate · p13419 · cl11344 · PYRIDAT · PI-3419 · TOUGH(R)
Identifikatoren & physikalische Daten
| CAS No. | 55512-33-9 |
|---|---|
| Summenformel | C19H23ClN2O2S |
| Durchschnittliche Molmasse | 378,9 g/mol |
| Monoisotopische Masse | 378,11687666 g/mol |
| SMILES | CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1 |
| InChIKey | JTZCTMAVMHRNTR-UHFFFAOYSA-N |
| PubChem CID | 41463 |
| ChEMBL | CHEMBL3186929 |
| ChEBI | CHEBI:81971 |
| EC No. | 259-686-7 |
| DTXSID | DTXSID2032639 |
| Lokaler Name | O-(6-Chlor-3-phenylpyridazin-4-yl)-S-octylthiocarbonat |
Chemische & physikalische Eigenschaften
| XLogP | 6,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 11 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 380 |
| Pestizide | Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: ApprovedHerbicidesEnvironmental transformation -> Pesticides (parent, predecessor)Pesticide (Pyridate) -> USDA PDB |
| Ionization Efficiency | Positive2.952.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Collision Cross Section | 199.9 Ų [M+H]+ [CCS Type: TW] |
| Schmelzpunkt | 27° |
| Siedepunkt | bp0.1 220° |
| Dichte | d20 1.555 |
| Brechungsindex | nD20 1.568 |
| Flammpunkt | 100 °C |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | -0.84±0.10(Predicted) |
| Merck | 13,8058 |
| BRN | 759528 |
| Henry-Konstante | 3.0×102 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997) |
| Hauptanwendungen | agricultureenvironmental |
| InChI | 1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 |
| InChIKey | JTZCTMAVMHRNTR-UHFFFAOYSA-N |
| SMILES | CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c2ccccc2 |
| LogP (Verteilungskoeffizient) | 6.840 (est) |
| CAS Datenbank | 55512-33-9(CAS DataBase Reference) |
| NIST chemische Informationen | Carbonothioic acid, o-(6-chloro-3-phenyl-4-pyridazinyl) s-octyl ester(55512-33-9) |
| EPA chemische Informationen | Pyridate (55512-33-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)H302 (54.7%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Regulation (EC) No 396/2005 (amended)Pyridate is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)01/21/EC, 2010/77/EU, Reg. (EU) 2015/1115, Reg. (EU) No 540/2011Pyridate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (54.7%)Skin irritation - category 2Acute toxicity (Oral) - Category 4 |
| RAIS Toxicity Values | 0.2OPP0.11 |
| EPA Human Health Benchmarks for Pesticides | Pyridate0.21000Children0.11650 |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN 3077 |
| RTECS-Nr. | FG3880000 |
| R-Sätze (R) | 38-43-50/53 |
| Toxizität | LD50 in male rats, female rats, mice (mg/kg): 1970, 2400, >10,000 orallyin rabbits (mg/kg): >3450 dermallyLC50 (96 hr) in carp, trout: >100, 81 mg/l (Chéroux, Moncorge) |
| Gefahrensymbole | Xi,N |
| Sicherheitshinweise (S) | 24-37-60-61 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Irrit. 2Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
Pyridat, which is a herbicide used in agriculture. Pyridat has been used to control annual broadleaved weeds in sweet corn, cauliflower, broccoli and leek.