Hexaconazole (HCID 66461)

개요

2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a dichlorobenzene, a tertiary alcohol and a member of triazoles.

이름 및 식별자

우선 이름: Hexaconazole
IUPAC: 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
영어명: Hexaconazole
분자식: C14H17Cl2N3O
분자량: 314.21

이름 및 동의어

Hexaconazole79983-71-4AnvilContafSitaraChlortriafolPP 523DTXSID4034653SX9R3X1FQVPLANETEDTXCID2014653PP-523

이름 더 보기

HEXACONAZOL2-PADQZHEXACONZOLE(rs)-2-(2,4-dichlorophenyl)-1-(1h-1,2,4-triazol-1-yl)hexan-2-olCanvilRanvil

PC-10021H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-dichlorophenyl)-R-154523RefChem:785919CHEBI:81766413-050-7Anvil L2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

데이터베이스 식별자

CAS: 79983-71-4
PubChem CID: 66461
DTXSID: DTXSID4034653
ChEMBL: CHEMBL1898860
ChEBI: CHEBI:83711
UNII: SX9R3X1FQV
EC Number: 413-050-7、616-763-3

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: 6
무거운 원자 수: 20
형식 전하: 0
복잡도: 308

실험 및 물리화학적 성질

Pesticides · 5건

Pesticides

Fungicides

Active substance -> EU Pesticides database: Not approved

Environmental transformation -> Pesticides (parent, predecessor)

Pesticide (Hexaconazole) -> USDA PDB

LogP3.9

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section · 2건

187.0 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4034653]

171.26 Å² [M+H]+ [CCS Type: TW]

물리화학적 성질

녹는점: 111 °C · 111°C
끓는 점: 490.3 · 490.3±55.0 °C(Predicted)
밀도: 25 · d25 1.29
증기압: 1.8 x · 1.8 x l0-6 Pa (20 °C)
굴절률: 1.549 · 1.5490 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO: Soluble; Methanol: Soluble
산도 계수 (pKa): 12.26 · 12.26±0.29(Predicted)
물리적 상태: Solid
수용성: 17 mgl-1 · 17mgl-1(20°C)
색상: White to off-white
Merck: 13 · 13,4700
BRN: 8328399 · 8328399
Henry's Law Constant: 2.8 · 2.8×101 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997)
주요 응용: 농업환경
InChI: 1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
InChIKey: STMIIPIFODONDC-UHFFFAOYSA-N
SMILES: CCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl
NIST: 1 H-1,2,4-triazole-1-ethanol, · 1H-1,2,4-triazole-1-ethanol, «alpha»-butyl-«alpha»-(2,4-dichlorophenyl)-, (.+/-.)-(79983-71-4)
EPA: Hexaconazole (79983-71-4)

화학적 성질

Off-White to Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

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

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 4건

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

2006/797

Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4425

Hexaconazole: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 6건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute toxicity (Oral) - Category 5

Skin sensitization - Category 1B

Acute Tox. 4 *

독성 정보

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

RAIS Toxicity Values · 6건

0.0025

OPP

0.02

OPP

0.016

OPP

EPA Human Health Benchmarks for Pesticides · 6건

Hexaconazole

0.0025

71

Females 13-49 yrs

0.02

100

안전 데이터

wgk: 2
rtecs: XZ4803200
ridadr: UN3077 9/PG 3
독성: LD50 orally in mallard ducks, male rats, female rats: >4000, 2189, 6071 mg/kg; dermally in rats: >2000 mg/kg; LC50 (96 hour) in rainbow trout: >6.7 mg/l (Shephard)
risk_code: 22-43-51/53
hazard_code: Xn;N,N,Xn
safety_code: 2-24-37-61
기존화학 물질: KE-10201
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesThis is a man-made compound that is used as a pesticide.

Use ClassificationEnvironmental transformation -> Pesticides (parent, predecessor)

응용 분야 · 2건

개요Hexaconazole is a broad-spectrum triazole fungicide that inhibits ergosterol biosynthesis via inhibition of the cytochrome P450-dependent 14α-demethylation of lanosterol, which results in disruption of the fungal cell membrane and cell death. It is fungicidal against the powdery mildews B. graminis and S. cucurbitae on cucumber plants in a concentration-dependent manner and is curative against powdery mildew on barley plants when used at a concentration of 6.7 mg/L. It also inhibits growth of R. bataticola and S. rolfsii (ED50s = 6.35 and 1.27 mg/L, respectively). Exogenous application of hexaconazole (15 mg/L) to M. chamomilla plants improves water, proline, and protein contents as well as increases non-enzymatic and enzymatic antioxidant and apigenin-7-glucoside content during a water deficit stress tolerance test. Hexaconazole inhibits the differentiation of mouse embryonic stem cells into cardiomyocytes (EC50 = 16.6 μM). It also induces bone morphological defects in mouse fetuses when administered to pregnant adult females during gestation.

용도Hexaconazole is a systematic fungicide of the triazole class. Hexaconazole has a broad spectrum antifungal activity and is commonly used in the control of apple, coffee and peanut diseases.

상·하류 제품 정보

상류 원료

공급사50 곳

北京华美互利生物化工010-56205725 · [email protected]

湖北博杰生物科技有限公司0713-2060728 15629612610

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

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

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

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