基本情報
- CAS
2991-50-6- 標準SMILES
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
CKRXVVGETMYFIO-UHFFFAOYSA-N- 分子式
- C8F17SO2N(C2H5)CH2COOH
- 平均分子量
- 585.24 g/mol
- 単同位体質量
- 584.9902577
概要
N-ethylperfluorooctane sulfonamidoacetic acid is a sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is a monocarboxylic acid, a sulfonamide and an organofluorine compound.
名称と識別子
- 優先名称
- N-Ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine
- IUPAC
- 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid
- 現地名
- [(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-ヘプタデカフルオロオクチルスルホニル)エチルアミノ]酢酸
- 英語名
- N-ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine
- 分子式
- C12H8F17NO4S
- 分子量
- 585.23
名称と別名
2991-50-6N-ETHYL-N-[(HEPTADECAFLUOROOCTYL)SULPHONYL]GLYCINEN-ethylperfluorooctane sulfonamidoacetic acid2-(N-Ethylperfluorooctanesulfonamido)acetic acidEtFOSAADTXSID5062760CHEBI:835072-(N-ethyl-perfluorooctane sulfonamido) acetic acidGlycine, N-ethyl-N-((1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl)-N-Ethyl-N-((heptadecafluorooctyl)sulphonyl)glycine2-(N-Ethyl-perfluorooctane sulfonamido) acetic acid (Et-PFOSA-AcOH)N-ETHYL-N-((1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUOROOCTYL)SULFONYL)GLYCINE
名称をさらに表示
N-エチル-N-[(ヘプタデカフルオロオクチル)スルホニル]グリシン2-[エチル(ヘプタデカフルオロオクチルスルホニル)アミノ]酢酸[(ヘプタデカフルオロオクチルスルホニル)エチルアミノ]酢酸2-[(ヘプタデカフルオロオクチルスルホニル)エチルアミノ]酢酸[(ヘプタデカフルオロオクチルスルホニル)(エチル)アミノ]酢酸N-(ヘプタデカフルオロオクチルスルホニル)-N-エチルグリシンN-エチル-N-(ヘプタデカフルオロオクチルスルホニル)グリシン2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-ヘプタデカフルオロオクチルスルホニル)(エチル)アミノ]酢酸N-(カルボキシメチル)-N-エチル-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-ヘプタデカフルオロオクタン-1-スルホンアミド
物性
構造計算による物性
- XLogP
- 5.4
- 極性表面積
- 83.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 22
- 回転可能結合数
- 11
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 905
実験および物理化学的性質
PFAS
PFAS -> Perfluoroalkylsulfonamides
PFAS -> Other/unspecified
PFAS -> non-polymer
PFAS (C12H8F17NO4S)
PFAS -> Identified in migrating and extractable food contact chemical data
PFAS -> OECD Category
Collision Cross Section
197.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]
196.81 Ų [M-H]-
物理化学的性質
- 沸点
- 343.4 · 343.4±52.0 °C(Predicted)
- 比重(密度)
- 1.708 · 1.708±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- 2 mg/ml; · DMF: 2 mg/ml; DMSO: 2 mg/ml
- 外見
- A solid
- 酸解離定数(Pka)
- 2.93 · 2.93±0.10(Predicted)
- 主な用途
- PFAS検査
- InChIKey
- CKRXVVGETMYFIO-UHFFFAOYSA-N
- SMILES
- FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[S](=O)(=O)N(CC)CC(=O)O
- EPAの化学物質情報
- N-Ethyl perfluorooctanesulfonamidoacetic acid (2991-50-6)
安全と法規制
GHS分類
GHS Classification
Danger
H302+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Hazard Traits - Hazard Trait Undefined
S - indicates a substance that is identified in a final Significant New Use Rule.
Hazard Classes and CategoriesAcute Tox. 4 (50%)
安全データ
- wgk
- WGK 3
- tsca
- TSCA listed
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2Carc. 2Lact.Repr. 1BSTOT RE 1
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
用途と製造
Usesnon-polymer PFAS -> Dispersions -> Dispersions of cells in clinical laboratories
Use Classification
PFAS -> PFalkylsulfonamidoacetic acids
PFAS (N-ethyl perfluorooctane sulfonamido acetic acid, n=8)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing InformationGlycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]-: INACTIVE
応用分野
使用N-Ethyl-N-(perfluoro-1-octanesulfonyl) Glycine can be used in biological study for transformation and bioaccumulation of N-Et perfluorooctane sulfonamide ethanol (N-EtFOSE) in soil-earthworm system.
上流・下流製品情報
上流原料
サプライヤー19 社
艾吉析科技（上海）有限公司17717235263 · [email protected]
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