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基本情報
- CAS
117428-22-5- 標準SMILES
CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1- InChIKey
IBSNKSODLGJUMQ-SDNWHVSQSA-N- 分子式
- C18H16F3NO4
- 平均分子量
- 367.3 g/mol
- 単同位体質量
- 367.10314265
概要
Picoxystrobin is an enoate ester that is the methyl ester of (2E)-3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoic acid. A cereal fungicide used to control a wide range of diseases including brown rust, tan spot, powdery mildew and net blotch. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of pyridines, an aromatic ether, an organofluorine compound, an enol ether, an enoate ester and a methoxyacrylate strobilurin antifungal agent.
名称と識別子
- 優先名称
- Picoxystrobin
- IUPAC
- methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
- 現地名
- ピコキシストロビン標準品
- 英語名
- Picoxystrobin
- 分子式
- C18H16F3NO4
- 分子量
- 367.32
名称と別名
Picoxystrobin117428-22-5DTXSID904754262DH7GEL1PDTXCID7027542CHEBI:83197methyl (2E)-3-methoxy-2-(2-(6-(trifluoromethyl)-2-pyridyloxymethyl)phenyl)acrylatemethyl (2E)-3-methoxy-2-{2-[6-(trifluoromethyl)-2-pyridyloxymethyl]phenyl}acrylatemethyl (alphaE)-alpha-(methoxymethylene)-2-(((6-(trifluoromethyl)-2-pyridinyl)oxy)methyl)benzeneacetatemethyl (alphaE)-alpha-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]benzeneacetateRefChem:174175Picoxystrobin [ISO]
名称をさらに表示
ピコキシストロビン標準品ピコキシストロビンピクオキシストロビンピクオキシストロビン, 100 µg/mL in AcCNメチル (2E)-3-メトキシ-2-[2-({[6-(トリフルオロメチル)ピリジン-2-イル]オキシ}メチル)フェニル]プロパ-2-エノアート(E)-3-メトキシ-2-[2-[6-(トリフルオロメチル)-2-ピリジルオキシメチル]フェニル]アクリル酸メチルα-[(E)-メトキシメチレン]-2-[6-トリフルオロメチル-2-ピリジルオキシ]メチルベンゼン酢酸メチル(E)-2-[2-[6-(トリフルオロメチル)-2-ピリジルオキシメチル]フェニル]-3-メトキシアクリル酸メチルメチル=(E)-3-メトキシ-2-[2-[[[6-(トリフルオロメチル)-2-ピリジル]オキシ]メチル]フェニル]アクリラートMETHYL (E)-ALPHA-METHOXYMETHYLENE-2-(3-TRIFLUOROMETHYL-2-PYRIDYLOXYMETHYL)PHENYLACETATE
物性
構造計算による物性補完中
- XLogP
- 3.6
- 極性表面積
- 57.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 8
- 回転可能結合数
- 7
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 495
実験および物理化学的性質
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Environmental transformation -> Pesticides (parent, predecessor)
Fungicides
Pesticide (Picoxystrobin) -> USDA PDB
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
179.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9047542]
177.5 Ų [M+H]+ [CCS Type: TW]
物理化学的性質
- 融点
- 75 ° · 75°
- 沸点
- 453.1 · 453.1±45.0 °C(Predicted)
- 比重(密度)
- 20 · d20 1.4
- 蒸気圧
- 34 hPa · 34hPa at 20℃
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 100 mg/mL · DMSO : 100 mg/mL (272.24 mM; Need ultrasonic)
- 酸解離定数(Pka)
- -1.09 · -1.09±0.24(Predicted)
- 外見
- Solid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H319 (98.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P317, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Commission Regulation No 844/2012
Picoxystrobin is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
03/84/EC, Reg. (EU) 2016/950, Reg. (EU) 2017/1455, Reg. (EU) No 540/2011, Reg. (EU) No 823/2012
Status: Active Update: 15-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21001
Picoxystrobin: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesEye Irrit. 2 (98.9%)
毒性情報
RAIS Toxicity Values
0.2
OPP
0.046
OPP
EPA Human Health Benchmarks for Pesticides
Picoxystrobin
0.2
1000
Children
0.046
270
安全データ
- wgk
- 2
化学と産業
薬理情報
MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.
用途と製造
Use Classification
Pharmaceuticals
Environmental transformation -> Pesticides (parent, predecessor)
Fungicides
応用分野
説明Picoxystrobin (methyl (E)-3-methoxy-2-[22(6-trifluoromethyl- 2-pyridyloxymethyl)phenyl]acrylate from Zeneca Agrochemicals (now Syngenta Crop Protection) was first described by Godwin et al. (33), and is being developed for broad-spectrum control of cereal diseases. The redistribution properties of the molecule, which combine xylem systemicity and vapor phase activity, are considered important in achieving high levels of control of a range of diseases. Picoxystrobin has favorable safety and environmental profiles, and enhances grain yield and quality.
使用Picoxystrobin is an methoxyacrylate strobilurin fungicide designed for the control of wide range of cereal diseases.
上流・下流製品情報
上流原料
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