기본 정보
- CAS
118134-30-8- 표준 SMILES
CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1- InChIKey
PUYXTUJWRLOUCW-UHFFFAOYSA-N- 분자식
- C18H35NO2
- 평균 분자량
- 297.5 g/mol
- 단동위원소 질량
- 297.26677936
개요
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.
이름 및 식별자
- 우선 이름
- Spiroxamine
- IUPAC
- N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine
- 현지명
- 스피록사민
- 영어명
- Spiroxamine
- 분자식
- C18H35NO2
- 분자량
- 297.48
이름 및 동의어
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
이름 더 보기
스피록사민SPIROXAMINKWG 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
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 21.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 316
실험 및 물리화학적 성질
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]+
물리화학적 성질
- 녹는점
- 25 °C · <25 °C
- 끓는 점
- 120 ° · bp 120° at 0.067 hPa
- 밀도
- 0.96 · 0.96±0.1 g/cm3(Predicted)
- 굴절률
- 20 · nD20 1.4662
- 인화점
- 147 °C · 147 °C
- 저장 조건
- 0 · 0-6°C
- 용해도
- Chloroform: Slightly Soluble
- 산도 계수 (pKa)
- 6.9 · 6.9(at 25℃)
- 물리적 상태
- Liquid
- 색상
- Colorless to light yellow
- Henry's Law Constant
- 4 · 4.0×102 mol/(m3Pa) at 25℃, Maniere et al. (2011)
- 안정성
- 흡습성
- 주요 응용
- 농업환경
- 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
- Spiroxamine (118134-30-8)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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)
유해성 정보
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
독성 정보
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
안전 데이터
- wgk
- 3
- ridadr
- UN3082 9/PG 3
- 독성
- 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
- 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
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.
용도 및 제조
UsesThis is a man-made compound that is used as a pesticide.
Use Classification
Environmental transformation -> Pesticides (parent, predecessor)
Pharmaceuticals
Fungicides
응용 분야
개요Spiroxamine 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).
용도Spiroxamine is a spiroketalamine fungicide for use on cereal crops. Spiroxamine inhibits ergosterol synthesis. Spiroxamine is used as agricultural fungicide.
공급사74 곳
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추가 설명
정의ChEBI: 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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