基本情報
- CAS
118134-30-8- 標準SMILES
CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1- InChIKey
PUYXTUJWRLOUCW-UHFFFAOYSA-N- 分子式
- C18H35NO2
- 平均分子量
- 297.5 g/mol
- 単同位体質量
- 297.26677936
概要
Spiroxamine is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has a role as a xenobiotic, an environmental contaminant, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a dioxolane, a tertiary amino compound and a spiroketal.
名称と識別子
- 優先名称
- Spiroxamine
- IUPAC
- N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine
- 現地名
- スピロキサミン標準品
- 英語名
- Spiroxamine
- 分子式
- C18H35NO2
- 分子量
- 297.48
名称と別名
Spiroxamine118134-30-8ImpulseDTXSID1034212OUT5YHB7BOKWG4168KWG-41681,4-Dioxaspiro(4.5)decane-2-methanamine, 8-(1,1-dimethylethyl)-N-ethyl-N-propyl-CHEBI:9242DTXCID90142128-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamineN-[(8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine
名称をさらに表示
スピロキサミン標準品スピロキサミンスピロキサミン標準品(異性体混合物)スピロキサミン, 100 µg/mL in AcCN8-tert-ブチル-N-エチル-N-プロピル-1,4-ジオキサスピロ[4.5]デカン-2-メタンアミン({8-tert-ブチル-1,4-ジオキサスピロ[4.5]デカン-2-イル}メチル)(エチル)プロピルアミン8-ｔｅｒｔ-ブチル-1,4-ジオキサスピロ[4.5]デカン-2-イルメチル(エチル)(プロピル)アミン標準品SPIROXAMINKWG 4168Spiro aMineSpirocyclineSpiroxamine 0SpirocyclovirProsper HoggarSpiroketalaMine
((8-tert-butyl-1,4-dioxaspiro(4.5)decan-2-yl)methyl)(ethyl)propylamine(8-Tert-butyl-1,4-dioxa-spiro(4.5)dec-2-ylmethyl)-ethyl-propyl-amine(8-tert-Butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro[4.5]decane-2-methanamineN-((8-tert-butyl-1,4-dioxaspiro(4.5)dec-2-yl)methyl)-N-ethylpropan-1-amineRefChem:184959spiroxamine (ISO); 8-tert-butyl-1,4-dioxaspiro(4.5)decan-2-ylmethyl(ethyl)(propyl)amine601-505-4
データベース識別子
- CAS
118134-30-8- PubChem CID
- 86160
- DTXSID
DTXSID1034212- ChEMBL
CHEMBL445338- ChEBI
CHEBI:9242- UNII
- OUT5YHB7BO
- EC Number
- 601-505-4
- Nikkaji
- J1.596.319K
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 21.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 6
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 316
実験および物理化学的性質
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Approved
Fungicides
Pesticide
Environmental transformation -> Pesticides (parent, predecessor)
Pesticide (Spiroxamine) -> USDA PDB
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
176.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1034212]
182.9 Ų [M+H]+
物理化学的性質
- 融点
- 25 °C · <25 °C
- 沸点
- 120 ° · bp 120° at 0.067 hPa
- 比重(密度)
- 0.96 · 0.96±0.1 g/cm3(Predicted)
- 屈折率
- 20 · nD20 1.4662
- 闪点
- 147 °C · 147 °C
- 貯蔵温度
- 0 · 0-6°C
- 溶解性
- Chloroform: Slightly Soluble
- 酸解離定数(Pka)
- 6.9 · 6.9(at 25℃)
- 外見
- Liquid
- 色
- Colorless to light yellow
- Henry's Law Constant
- 4 · 4.0×102 mol/(m3Pa) at 25℃, Maniere et al. (2011)
- 安定性
- Hygroscopic
- 主な用途
- 農業環境
- InChI
- 1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
- InChIKey
- PUYXTUJWRLOUCW-UHFFFAOYSA-N
- SMILES
- CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
- LogP
- 4.88 · 4.880 (est)
- EPAの化学物質情報
- Spiroxamine (118134-30-8)
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
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Warning
H302+H312+H332 (64.8%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Commission Regulation (EC) No 737/2007
Spiroxamine is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
2007/21/EC, 99/73/EC, Reg. (EU) 2023/2592, Reg. (EU) 2026/372 , Reg. (EU) No 2019/291, Reg. (EU) No 540/2011, Reg. (EU) No 797/2011
Spiroxamine: 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 Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
Repr. 2
毒性情報
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
RAIS Toxicity Values
0.1
OPP
0.025
OPP
EPA Human Health Benchmarks for Pesticides
Spiroxamine
0.1
700
Children
0.025
150
安全データ
- wgk
- 3
- ridadr
- UN3082 9/PG 3
- 毒性
- LD50 in rats (mg/kg): ~595 orally; >1600 dermally; LC50 in rats (mg/m3): ~2772 by inhalation; LC50 (96 hr) in rainbow trout: 18.5 mg/l (Dutzmann)
- risk_code
- 20/21/22-38-43-50/53
- 消防法
- 危-4-2-III
- hazard_code
- Xn,N
- safety_code
- 36/37/39-46-60-61
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Repr. 2Skin Irrit. 2Skin Sens. 1STOT RE 2
- ストレージクラス
- 10 - Combustible liquids
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
UsesThis is a man-made compound that is used as a pesticide.
Use Classification
Environmental transformation -> Pesticides (parent, predecessor)
Pharmaceuticals
Fungicides
応用分野
用途Δ14-レダクターゼ・Δ8→Δ7イソメラーゼ阻害剤ムギ類のうどんこ病・さび病，ブドウのうどんこ病などの防除に使われる
説明Spiroxamine is a tertiary amine fungicide and an inhibitor of Δ14 reductase/Δ8→Δ7 isomerase. It inhibits the growth of N. parvum, B. dothidea, D. seriata, and L. theobromae isolates from grape vines (EC50s = 0.97-10.28 mg/L). Spiroxamine (0.03-30 μM) reduces network formation in rat cortical cultures. It is also cytotoxic to MDA-kb2 cells (EC20 = 9.29 μM).
使用Spiroxamine is a spiroketalamine fungicide for use on cereal crops. Spiroxamine inhibits ergosterol synthesis. Spiroxamine is used as agricultural fungicide.
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補足説明
定義ChEBI: The spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powde y mildew in the production of cereals, bananas and grapes.
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