基本情報
- CAS
335-76-2- 標準SMILES
O=C(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)C(F)(F)F- InChIKey
PCIUEQPBYFRTEM-UHFFFAOYSA-N- 分子式
- C10HF19O2
- 平均分子量
- 514.08 g/mol
- 単同位体質量
- 513.9673143
概要
Perfluorodecanoic acid is a liquid. (NTP, 1992)
名称と識別子
- 優先名称
- Perfluorodecanoic acid
- IUPAC
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid
- 現地名
- ノナデカフルオロデカン酸
- 英語名
- Perfluorodecanoic acid
- 分子式
- C10HF19O2
- 分子量
- 514.08
名称と別名
Perfluorodecanoic acid335-76-2Nonadecafluorodecanoic acidNdfdaPFDAPerfluoro-N-decanoic acid2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoic acidNonadecafluoro-n-decanoic acidPerfluorocapric acidDECANOIC ACID, NONADECAFLUORO-DTXSID3031860W5XW2B8Q9E
名称をさらに表示
ノナデカフルオロデカン酸2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-ノナデカフルオロデカン酸ペルフルオロデカン酸パーフルオロデカン酸パーフルオロデカン酸, 97%ペルフルオロ-ｎ-デカン酸PERFLUORODECANOATERARECHEM AL BO 0473nonadecafluorodecanoicn-Perfluorodecanoic acid
PFDAADecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-DTXCID1011860CHEBI:35546PFDA-NanonadecafluorodecanoatatoRefChem:171651PFDA perfluorodecanoic acid
データベース識別子
- CAS
335-76-2- PubChem CID
- 9555
- DTXSID
DTXSID3031860- ChEMBL
CHEMBL1885037- ChEBI
CHEBI:35546- UNII
- W5XW2B8Q9E
- EC Number
- 206-400-3
- Nikkaji
- J193.776F
物性
構造計算による物性
- XLogP
- 6.3
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 21
- 回転可能結合数
- 8
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 701
実験および物理化学的性質
Chemical Classes
Other Classes -> Perfluoroalkyl Acids
Ionic Liquids -> Fluorinated Ionic Liquids
Ionic Liquids
PFAS
PFAS -> Perfluorocarboxylic acids
PFAS -> Other/unspecified
PFAS
PFAS (C10HF19O2)
PFAS -> PFAS with analytical method available
PFAS -> Other/unspecified
PesticidesPesticide -> EPA IRIS
Density1.707 at 68 °F (NTP, 1992) - Denser than water; will sink
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point424 °F at 740 mmHg (NTP, 1992)
Melting Point171 to 174 °F (NTP, 1992)
Vapor Pressure-0.99 ± 0.01 [log Psd at 298.15 K (Pa)]
Physical Description
Perfluorodecanoic acid is a liquid. (NTP, 1992)
Liquid; [CAMEO] White powder; [Sigma-Aldrich MSDS]
Collision Cross Section
155.3 Ų [M-H-CO2]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]
155.63 Ų [M-H-CO2]-
Enthalpy of Sublimation101.5 ± 1.7 [ΔsubHb (kJ/mol) at 294.3-318.4 K]
物理化学的性質
- 融点
- 77 · 77-81 °C (lit.)
- 沸点
- 218 °C/740 · 218 °C/740 mmHg (lit.)
- 比重(密度)
- 1.749 · 1.7490 (estimate)
- 蒸気圧
- 10 mm · ~10 mm Hg ( 0 °C)
- 闪点
- 218 °C · 218°C
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 10 %、透明～わずかにかすんだ、無色～微黄色 · メタノール: 可溶10%、透明～わずかにかすんだ、無色～微黄色
- 酸解離定数(Pka)
- 0.52 · 0.52±0.10(Predicted)
- 外見
- 液体
- 色
- White to Almost white
- BRN
- 1810811 · 1810811
- Henry's Law Constant
- 2.5 · 2.5×10-2 mol/(m3Pa) at 25℃, Arp et al. (2006)
- 安定性
- 安定。強塩基、酸化剤、還元剤とは相容れない。
- InChI
- 1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
- InChIKey
- PCIUEQPBYFRTEM-UHFFFAOYSA-N
- SMILES
- OC(=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)C(F)(F)F
- CAS データベース
- 335 · 335-76-2(CAS DataBase Reference)
- EPAの化学物質情報
- Perfluorodecanoic acid (335-76-2)
化学的性質
化学的特性white crystalline powder
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
Danger
H351: Suspected of causing cancer [Warning Carcinogenicity]
P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Hazard Traits - Bioaccumulation; Environmental Persistence; Reproductive Toxicity
S - indicates a substance that is identified in a final Significant New Use Rule.
Restricted substance: Nonadecafluorodecanoic acid
Substance: Nonadecafluorodecanoic acid
DOT LabelPoison
Fire HazardsFlash point data on this compound are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: Decomposition products of this compound include carbon monoxide, carbon dioxide, and hydrogen fluoride. It may be harmful by inhalation, ingestion, or skin absorption. (NTP, 1992)
Hazards Summary
No teratogenicity observed in mice at doses causing maternal toxicity and reduced fetal viability and body weights; [Shepard's Catalog of Teratogenic Agents] A skin and strong eye irritant; Toxic by ingestion; Reproductive toxicity observed in experimental animals; [Sigma-Aldrich MSDS] See Perfluorobutyric acid and Perfluoro-n-nonanoic acid. See Perfluorooctane sulfonic acid.
Reactive GroupAcids, Carboxylic
Reactivity ProfilePERFLUORODECANOIC ACID is incompatible with strong oxidizing agents. (NTP, 1992)
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and Categories
Acute Tox. 3 (100%)
Carcinogenicity - category 2
Acute toxicity (Oral) - Category 3
Carc. 2
安全と保護具
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. then use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
毒性情報
Target OrgansDevelopmental
EPA IRIS Information
Perfluorodecanoic Acid (PFDA)
Developmental
2 x 10 ^-9 mg/kg-day
2 x 10 ^-9 mg/kg-day
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
RAIS Toxicity Values
2e-09
IRIS Current
2e-09
IRIS Current
USGS Health-Based Screening Levels for Evaluating Water-Quality
Perfluorodecanoic acid (PFDA)
PFAS
2e-06
Draft value; based on overall chronic RfD from IRIS Toxicological Review (external review draft EPA/635/R-23/056a)
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
1.30e-04
1.60e-03
4e-05
(G)
8.1e-08
2e-09
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
3.80e-04
4.90e-03
1.20e-04
2e-09
Volatile
Mutagen
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- HD9900000
- ridadr
- UN 2811 6.1/PG 2
- 毒性
- LD50 orl-rat: 57 mg/kg TXAPA9 85,169,86
- hs_code
- 29159000
- risk_code
- 25-36/37/38
- 化審法
- (2)-2658
- hazard_code
- T,C
- hazard_note
- Corrosive
- safety_code
- 26-45
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 3 OralCarc. 2Lact.Repr. 1B
- 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
Uses
• Detected in cosmetics [Ref: Schultes2018, Brinch2018]
non-polymer PFAS -> Floor coverings -> Floor polish
Use Classification
PFAS -> PFcarboxylic acids (PFCA)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
PFAS
General Manufacturing InformationDecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-: ACTIVE
応用分野
用途有機合成原料。
使用Perfluorodecanoic acid was used to evaluate the effect of nonadecafluorocapric acid on the levels of six thyroid function variables (thyroid stimulating hormone, free and total thyroxine, free and total triiodothyronine and thyroglobulin).
一般的な説明Liquid.
上流・下流製品情報
下流製品
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補足説明
定義ChEBI: A fluoroalkanoic acid that is perfluorinated decanoic acid.
関連反応
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化合物ノート
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