基本情報
- 標準SMILES
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1- InChIKey
JTZCTMAVMHRNTR-UHFFFAOYSA-N- 分子式
- C19H23ClN2O2S
- 平均分子量
- 378.9 g/mol
- 単同位体質量
- 378.11687666
概要
Pyridate is a member of pyridazines.
名称と識別子
- 優先名称
- Pyridate
- IUPAC
- (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate
- 現地名
- チオ炭酸O-(3-フェニル-6-クロロピリダジン-4-イル)S-オクチル
- 英語名
- Pyridat
- 分子式
- C19H23ClN2O2S
- 分子量
- 378.92
名称と別名
名称をさらに表示
データベース識別子
- CAS
55512-33-9- PubChem CID
- 41463
- DTXSID
DTXSID2032639- ChEMBL
CHEMBL3186929- ChEBI
CHEBI:81971- UNII
- JQH131LU0A
- EC Number
- 259-686-7
- Nikkaji
- J14.345F
物性
構造計算による物性
- XLogP
- 6.6
- 極性表面積
- 77.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 5
- 回転可能結合数
- 11
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 380
実験および物理化学的性質
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Approved
Herbicides
Environmental transformation -> Pesticides (parent, predecessor)
Pesticide (Pyridate) -> USDA PDB
Ionization Efficiency
Positive
2.95
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
物理化学的性質
- 融点
- 27 ° · 27°
- 沸点
- 0.1 · bp0.1 220°
- 比重(密度)
- 20 · d20 1.555
- 屈折率
- 20 · nD20 1.568
- 闪点
- 100 °C · 100 °C
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- -0.84 · -0.84±0.10(Predicted)
- Merck
- 13 · 13,8058
- BRN
- 759528 · 759528
- Henry's Law Constant
- 3 · 3.0×102 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997)
- 主な用途
- 農業環境
- 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
- 6.84 · 6.840 (est)
- CAS データベース
- 55512 · 55512-33-9(CAS DataBase Reference)
- NISTの化学物質情報
- Carbonothioic acid, o-(6-chloro-3-phenyl-4-pyridazinyl) s-octyl ester(55512-33-9)
- EPAの化学物質情報
- Pyridate (55512-33-9)
安全と法規制
GHS分類
GHS Classification
Warning
H302: 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)
Warning
H302 (54.7%): 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)
危険有害性情報
Regulatory Information
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 540/2011
Pyridate: 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 2
Acute toxicity (Oral) - Category 4
Acute Tox. 4
毒性情報
RAIS Toxicity Values
0.2
OPP
0.11
OPP
EPA Human Health Benchmarks for Pesticides
Pyridate
0.2
1000
Children
0.11
650
安全データ
- wgk
- 2
- rtecs
- FG3880000
- ridadr
- UN 3077
- 毒性
- LD50 in male rats, female rats, mice (mg/kg): 1970, 2400, >10,000 orally; in rabbits (mg/kg): >3450 dermally; LC50 (96 hr) in carp, trout: >100, 81 mg/l (Chéroux, Moncorge)
- risk_code
- 38-43-50/53
- hazard_code
- Xi,N
- safety_code
- 24-37-60-61
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Irrit. 2Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
Use Classification
Herbicides
Environmental transformation -> Pesticides (parent, predecessor)
応用分野
使用Pyridat, which is a herbicide used in agriculture. Pyridat has been used to control annual broadleaved weeds in sweet corn, cauliflower, broccoli and leek.
上流・下流製品情報
上流原料
サプライヤー43 社
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