이코나졸

이코나졸 · knf-317 · Ipcozole · IPCONAZOLE · Ipconazole [iso] · Ipconazole Solution · IPCONAZOLE STANDARD · C14365000 Ipconazole

https://huagongshe.com/ko/chemical/86211

식별자 및 물리적 특성

CAS No.	125225-28-7
분자식	C18H24ClN3O
평균 분자량	333.9 g/mol
단동위원소 질량	333.1607901 g/mol
SMILES	CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
InChIKey	QTYCMDBMOLSEAM-UHFFFAOYSA-N
PubChem CID	86211
ChEMBL	CHEMBL3185422
ChEBI	CHEBI:81770
EC No.	603-038-1
DTXSID	DTXSID7034674
현지명	이코나졸

화학 및 물리적 성질

XLogP	4.1
극성 표면적	50.9
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	5
무거운 원자 수	23
형식 전하	0
복잡도	386
Collision Cross Section	173.8 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID7034674]Ionization: ESI+179.6 Å² [M+Na]+ [CCS Type: DT
녹는점	86~92℃
끓는 점	486.0±41.0 °C(Predicted)
밀도	1.24±0.1 g/cm3(Predicted)
증기압	3.58 x l0-6 Pa (isomer pair I)6.99 x l0-6Pa (isomer pair 11) (25 °C)
용해도	6.93mg l-1(20°C)
pKa(산도 계수)	13.76±0.60(Predicted)
물리적 상태	powder
색상	white to off-white
헨리 상수	3.9×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI	InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3
InChIKey	QTYCMDBMOLSEAM-UHFFFAOYSA-N
SMILES	CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
EPA	Ipconazole (125225-28-7)

안전 및 규제

GHS 분류	DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]H360D: May damage the unborn child [Danger Reproductive toxicity]H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)
규제 정보	Hazard Traits - Reproductive ToxicityAuthoritative List - EC Annex VI CMRs - Cat. 1BReport - if used as a fragrance or flavor ingredientRegulation (EC) No 1107/2009 (amended)Ipoconazole is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)Commission Regulation (EU) 2021/618, Dir 08/20/EC, Reg (EU) 2023/939, Reg. (EU) 2018/155, Reg. (EU) 2020/1295, Reg. (EU) 2020/2007, Reg. (EU) No 571/2014
Hazard Classes and Categories	Acute Tox. 4 (84.7%)Acute Tox. 4 (30.1%)Repr. 1B (55.8%)Repr. 2 (13.7%)STOT RE 2 (63.1%)Aquatic Acute 1 (22.1%)Aquatic Chronic 1 (77.9%)Acute toxicity (Oral) - Category 4Reproductive toxicity - Category 1BSpecific target organ toxicity - Single exposure - Category 2 (systemic)Specific target organ toxicity - Repeated exposure - Category 1 (respiratory organs), Category 2 (eye, liver, kidney, skin)Hazardous to the aquatic environment (Acute) - Category 2Hazardous to the aquatic environment (Long-term) - Category 1Aquatic Chronic 1
RAIS Toxicity Values	0.1OPP0.015
EPA Human Health Benchmarks for Pesticides	Ipoconazole0.13000Females 13-49 yrs

용도

Ipconazole controls a wide range of seed diseases in rice and other crops and is particularly effective against 'Bakanae disease', Helminthosporum leaf spot and blast on rice.