Bitertanol (HCID 91656)

개요

1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group. It is a member of biphenyls, an aromatic ether, a secondary alcohol and a member of triazoles.

이름 및 식별자

우선 이름: Bitertanol
IUPAC: 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
현지명: 비테르탄올
영어명: Bitertanol
분자식: C20H23N3O2
분자량: 337.42

이름 및 동의어

Bitertanol55179-31-2BaycorBiloxazolBaycor 25 WP3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-olBay KWG 0599KWG 0599DTXSID2037502GR7Z3Z59G9DTXCID00175021-(4-Phenylphenoxy)-1-(1,2,4-triazole-1)-3,3-dimethylbutan-2-ol

이름 더 보기

비테르탄올비테르탄올(BITERTANOL)비터탄올kwg0599SIBUTOLR 33986Baycoral(1RS,2RSBiloxuronBAYMAT(R)AI3-27699

1H-1,2,4-Triazole-1-ethanol, beta-((1,1'-biphenyl)-4-yloxy)-alpha-(1,1-dimethylethyl)-beta-((1,1'-Biphenyl)-4-yloxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolRefChem:569582BAY KWG-0599CHEBI:3130KWG-05991-(4-biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol259-513-5

데이터베이스 식별자

CAS: 55179-31-2、70585-36-3
PubChem CID: 91656
DTXSID: DTXSID2037502
ChEMBL: CHEMBL1566634
ChEBI: CHEBI:83851
EC Number: 259-513-5
Nikkaji: J11.455C

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 60.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 25
형식 전하: 0
복잡도: 398

실험 및 물리화학적 성질

Pesticides · 5건

Fungicides

Active substance -> EU Pesticides database: Not approved

Pesticides -> Fungicides

Environmental transformation -> Pesticides (parent, predecessor)

Pesticide (Bitertanol) -> USDA PDB

LogP4.1

Endocrine DisruptorsPotential endocrine disrupting compound

Vapor Pressure0.0000075 [mmHg]

Physical DescriptionColorless solid; [Merck Index] Colorless crystalline solid with an aromatic odor; [AccuStandard MSDS]

Ionization Efficiency · 6건

Positive

2.83

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

물리화학적 성질

녹는점: 49 · 49-50°C
끓는 점: 350 °C · 350°C
밀도: 1.1676 · 1.1676 (rough estimate)
증기압: 2.2 x · A 2.2 x l0-10 (20 °C) B 2.5 x l0-9 (20 °C)
굴절률: 1.62 · 1.6200 (estimate)
인화점: 100 °C · 100 °C
저장 조건: 2 · 2-8°C
용해도: Chloroform: slightl soluble,DMSO: Slightly Soluble,Methanol: Slightly Soluble
수용성: 2.7 mg · A 2.7 mg l-1 (20 °C) B 1.1 mg l-1 (20 °C)
산도 계수 (pKa): 13.4 · 13.40±0.20(Predicted)
Merck: 13 · 13,1301
BRN: 620948 · 620948
Henry's Law Constant: 1.2 · 1.2×104 mol/(m3Pa) at 25℃, Mackay et al. (2006)
InChI: InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3
InChIKey: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
SMILES: C(N1N=CN=C1)(C(O)C(C)(C)C)OC1C=CC(C2C=CC=CC=2)=CC=1
NIST: 1 H-1,2,4-triazole-1-ethanol, · 1H-1,2,4-triazole-1-ethanol, «beta»-([1,1'-biphenyl]-4-yloxy)-«alpha»-(1,1-dimethylethyl)-(55179-31-2)
EPA: Bitertanol (55179-31-2)

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302 (84.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P271, P284, P301+P317, P304+P340, P316, P320, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 4건

Commission Regulation (EC) No 33/2008

Bitertanol is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

2008/934, Reg. (EU) No 1278/2011, Reg. (EU) No 767/2013

Bitertanol: HSNO Approval: HSR003369 Approved with controls

Other Safety InformationIMAP assessments - 1H-1,2,4-Triazole-1-ethanol, .beta.-([1,1'-biphenyl]-4-yloxy)-.alpha.-(1,1-dimethylethyl)-: Environment tier I assessment

Hazards SummaryThe commercial product is a mixture of diastereomers; [Merck Index] Developmental toxicity studies in rats and rabbits showed malformations and post-implantation loss at doses at or above those maternally toxic; [Reference #1]

Hazard Classes and Categories · 3건

Acute Tox. 4 (84.3%)

Reproductive toxicity - Category 2

Hazardous to the aquatic environment (Acute) - Category 2

독성 정보

Toxicity DataLC50 (rat) > 717 mg/m3/1hr

RAIS Toxicity Values · 4건

0.05

OPP

0.0021

OPP

EPA Human Health Benchmarks for Pesticides · 6건

Bitertanol

0.05

1000

Females 13-49 yrs

0.0021

12

안전 데이터

wgk: 2
rtecs: XZ4803050
ridadr: UN 2811
독성: LD50 in rats, male and female mice (mg/kg): >5000, 4488, 4202 orally (Brandes)
risk_code: 22-23
hazard_code: T
safety_code: 45
기존화학 물질: KE-02876
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

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

Uses · 3건

Used as post-emergence fungicide for bananas and plantains; [Reference #1]

Not registered for use in the US; Tolerances for imported bananas and plantains; [Reference #1]

Farming (Pesticides) [Category: Industry]

Use ClassificationEnvironmental transformation -> Pesticides (parent, predecessor)

응용 분야 · 2건

개요Bitertanol is a broad-spectrum triazole fungicide that is active against a variety of fungi, including V. inaequalis and V. pirina, which are responsible for apple and pear scab, respectively, as well as S. mors-uvae and P. ribis, which are responsible for American gooseberry mildew and leaf spot in black currants, respectively. It is active against isolates of V. inaequalis (MICs = 0.6 and 1 μg/ml) but repeated use leads to resistance and cross-resistance (MICs = 9.8-13 μg/ml for bitertanol-resistant isolates). Bitertanol inhibits the cytochrome P450 (CYP450) isoform CYP3A4 (IC50 = 2.74 μM) and inhibits androgenic activity induced by the androgen receptor agonist DHT in a yeast two-hybrid assay (IC50 = 79.85 μM). In rats, bitertanol (10-300 mg/kg, i.p.) increases operant responding on one- and five-minute fixed interval schedules with no effect on motor activity.

용도Bitertanol is a foliar-applied triazole fungicide used to protect tropical and subtropical crops in agriculture, in particular bananas. Bitertanol has effects on behavior that are similar to those of psychomotor stimulants.

상·하류 제품 정보

상류 원료

공급사50 곳

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

연결된 노트

불러오는 중…

비테르탄올

기본 정보

개요