Metconazole (HCID 86210)

개요

Metconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a tertiary alcohol, a member of triazoles, a member of monochlorobenzenes, a conazole fungicide and a triazole fungicide.

이름 및 식별자

우선 이름: Metconazole
IUPAC: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
현지명: 메트코나졸
영어명: METCONAZOLE
분자식: C17H22ClN3O
분자량: 319.83

이름 및 동의어

Metconazole125116-23-6DTXSID4034497CARAMBAQUASH5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-olDTXCID2014497CHEBI:81773A2F791945QCyclopentanol, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-5-((4-chlorophenyl)methyl)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-olCYCLOPENTANOL, 5-((4-CHLOROPHENYL)METHYL)-2,2-DIMETHYL-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-

이름 더 보기

메트코나졸(1RS,5RSmetaconazoleMetconazole 0Metconazole [iso][2H6]-MetconazoleC14955000 Metconazolemetconazole (bsi,pa iso)Metconazole@10 μg/mL in AcCN

RefChem:156825603-031-3cis-metconazoleMetconazole Solution in MethanolMetconazole Solution in AcetonitrileMetconazole 10 |Ig/mL in CyclohexaneMetconazole 10 microg/mL in CyclohexaneMetconazole 100 |Ig/mL in Acetonitrile

데이터베이스 식별자

CAS: 125116-23-6
PubChem CID: 86210
DTXSID: DTXSID4034497
ChEMBL: CHEMBL1883512
ChEBI: CHEBI:81773
EC Number: 603-031-3
Nikkaji: J676.712E

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 50.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 22
형식 전하: 0
복잡도: 384

실험 및 물리화학적 성질

Pesticides · 6건

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Approved

Environmental transformation -> Pesticides (parent, predecessor)

Fungicides

Pesticide (Metconazole) -> USDA PDB

Pesticide

LogP3.93

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section · 4건

169.1 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4034497]

168.62 Å² [M+H]+ [CCS Type: TW]

185.36 Å² [M+Cl]-

167.7 Å² [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]

물리화학적 성질

녹는점: 111.5 °C · 111.5°C
끓는 점: 285 °C · 285°C (rough estimate)
밀도: 1.1888 · 1.1888 (rough estimate)
굴절률: 1.58 · 1.5800 (estimate)
저장 조건: -20 °C · -20°C
용해도: 클로로포름(약간 용해됨), 디클로로메탄(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 13.82 · 13.82±0.60(Predicted)
BRN: 8333708 · 8333708
Henry's Law Constant: 3.8 · 3.8×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
주요 응용: 농업환경
InChI: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
InChIKey: XWPZUHJBOLQNMN-UHFFFAOYSA-N
SMILES: C1(CN2C=NC=N2)(O)C(CC2=CC=C(Cl)C=C2)CCC1(C)C
EPA: Metconazole (125116-23-6)

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (98.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 4건

Commission Regulation (EC) No 451/2000

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

2006/74/EC, Reg. (EU) 2018/524, Reg. (EU) 2019/168, Reg. (EU) 2020/421, Reg. (EU) 2021/566, Reg. (EU) 2022/378, Reg. (EU) 2023/689, Reg. (EU) 2024/1749, Reg. (EU) 2026/398, Reg. (EU) No 540/2011, Reg. (EU) No 878/2014

Cyclopentanol, 5-(4-chlorophenyl)methyl-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-: 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 · 3건

Acute Tox. 4 (98.4%)

Reproductive toxicity - category 2

Repr. 2

독성 정보

RAIS Toxicity Values · 4건

0.3

OPP

0.04

OPP

USGS Health-Based Screening Levels for Evaluating Water-Quality · 5건

Metconazole

66620

Pesticide

200

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

EPA Human Health Benchmarks for Pesticides · 6건

Metconazole

0.3

8000

Females 13-49 yrs

0.04

200

안전 데이터

wgk: 2
ridadr: UN3077 9/PG 3
risk_code: 22-51/53
hazard_code: Xn,N
safety_code: 60
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Repr. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use Classification · 2건

Environmental transformation -> Pesticides (parent, predecessor)

Fungicides

응용 분야

용도Metconazole is an conazole based fungicide used for the control of black sigatoka disease on banana. Metconazole acts primarily as an inhibitor of ergosterol biosynthesis which interferes with the syn thesis of fungal cell membranes.

상·하류 제품 정보

상류 원료

Trimethylsulfoxonium bromide Cyclopentanone, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-Trimethylsulfonium bromide tert-부틸알코올

공급사50 곳

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北博杰生物科技有限公司0713-2060728 15629612610

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

추가 설명 · 1건

정의ChEBI: A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and sept ria diseases.

연결된 노트

불러오는 중…

메트코나졸

기본 정보

개요