Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(R,S)-2-(4-이소프로필-4-메틸-5-옥소-2-이미다졸린-2-일)퀴놀린-3-카르복실릭 산
(R,S)-2-(4-이소프로필-4-메틸-5-옥소-2-이미다졸린-2-일)퀴놀린-3-카르복실릭산 · 이마자퀸 · IMAZAQUIN · Image · SCEPTER · ac252214 · CL 252214 · ac252,214
식별자 및 물리적 특성
| CAS No. | 81335-37-7 |
|---|---|
| 분자식 | C17H17N3O3 |
| 평균 분자량 | 311.33 g/mol |
| 단동위원소 질량 | 311.1269914 g/mol |
| SMILES | CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O |
| InChIKey | CABMTIJINOIHOD-UHFFFAOYSA-N |
| PubChem CID | 54739 |
| ChEMBL | CHEMBL1447880 |
| ChEBI | CHEBI:147361 |
| EC No. | 617-220-3 |
| DTXSID | DTXSID3024152 |
| 현지명 | (R,S)-2-(4-이소프로필-4-메틸-5-옥소-2-이미다졸린-2-일)퀴놀린-3-카르복실릭 산 |
화학 및 물리적 성질
| XLogP | 2.5 |
|---|---|
| 극성 표면적 | 91.7 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 23 |
| 형식 전하 | 0 |
| 복잡도 | 545 |
| 농약 | Pesticide -> EPA IRISPlant Growth RegulatorsActive substance -> EU Pesticides database: Not approvedPesticides -> Herbicides, ImidazolinoneHerbicides, Plant growth regulatorsPesticide (Imazaquin) -> USDA PDB |
| 냄새 | Slightly pungent |
| Color/Form | Colorless solidTan solidCrystals from hexane + ethyl acetate |
| 용해도 | Sol in water /Imazaquin ammonium salt/Slightly soluble in some organic solvents.Sol in water @ 25 °C: 60-120 ppm |
| 녹는점 | 219-222 °C (decomposition)219-224°C |
| 증기압 | <0.013 mPa @ 60 °C |
| Physical Description | Colorless or tan solidTechnical product: Odorless white solid[HSDB] Yellowish grey solid[EFSA] |
| Stability/Shelf Life | Stable in aqueous solutions for at least 1 mo, when stored in the dark. Rapidly degraded on exposure to UV light. |
| Collision Cross Section | 188.4 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3024152] |
| Other Experimental Properties | Odorless white solid /Technical imazaquin/ |
| 끓는 점 | 451.38°C (rough estimate) |
| 밀도 | 1.1420 (rough estimate) |
| 굴절률 | 1.6500 (estimate) |
| 저장 조건 | 0-6°C |
| pKa(산도 계수) | 3.10±0.30(Predicted) |
| BRN | 5450078 |
| 헨리 상수 | 2.7×1011 mol/(m3Pa) at 25℃, Maniere et al. (2011) |
| 주요 응용 | 농업환경 |
| InChI | 1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) |
| InChIKey | CABMTIJINOIHOD-UHFFFAOYSA-N |
| SMILES | CC(C)C1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O |
| EPA | Imazaquin (81335-37-7) |
안전 및 규제
| GHS 분류 | WarningH312 (22.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]P273, P280, P302+P352, P317, P321, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 190 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Commission Regulation (EC) No 1490/20022008/69, 2008/69, Reg. (EU) 2022/801, Reg. (EU) No 1100/2011, Reg. (EU) No 1100/2011, Reg. (EU) No 540/2011, Reg. (EU) No 540/2011 |
| 유해성 요약 | Weight loss, mild anemia, and skeletal muscle myopathy observed in chronic study of dogsNo developmental toxicity observed in rats or rabbitsNo adverse effects in reproduction during multi-generational study of ratsNo evidence of carcinogenicity, mutagenicity, or neurotoxicity[Reference #1] Not irritating to rabbit skin or eyesNot sensitizing to guinea pig skinIn 1-year feeding study of dogs at the highest tested dose (5,000 ppm), caused mild anemia, significantly elevated liver enzymes, and striated muscle myopathy with corresponding increase in blood CPK levelsDecreased body weight was the only treatment related effect in two year feeding studies of rats and miceIncrease in frequency and severity of pelvic calcification of the kidneys observed in high-dose multi-generational rat studyNo evidence of mutagenicity, carcinogenicity, reproductive toxicity, or developmental toxicity[EFSA] |
| Hazard Classes and Categories | Acute Tox. 4 (22.1%) |
| Preventive Measures | Avoid contact with skin, eyes, and clothing. Wash thoroughly with soap and water after handling. |
| 표적 장기 | Hematologic |
| 생태독성 수치 | LC50 Ictaluras punctatus (Channel catfish) 320 mg/l/96 hr /Conditions of bioassay not specified/LC50 Lepomis macrochirus (Bluegill) 410 mg/l/96 hr /Conditions of bioassay not specified/LC50 Salmo gairdneri (Rainbow trout) 280 mg/l/96 hr /Conditions of bioassay not specified/LC50 Daphnia 280 mg/l/48 hr /Conditions of bioassay not specified/ |
| 유해 작용 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| EPA IRIS Information | ImazaquinHematologic2.5 x 10 ^-1 mg/kg-day |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Non-Human Toxicity Excerpts | In 2 yr feeding trials, no effect level for rats was 5000 mg/kg. |
| Toxicity Data | LC50 (rat) > 5,700 mg/m3 |
| RAIS Toxicity Values | 0.25IRIS Current |
| Non-Human Toxicity Values | LD50 Rat oral >5000 mg/kgLD50 Mouse oral 2363 mg/kgLD50 Rabbit percutaneous >2000 mg/kg |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | ImazaquinPesticide1500Listed as Imazaquin + saltsSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
| Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 | 1.60e+042.10e+054.90e+035.00e+012.40e+012.50e-01 |
| Hazard Quotient Level 3 or Cancer Risk Level 1E-04 | 4.70e+046.20e+051.50e+045.00e+012.50e-01Volatile |
| 수질 위해 등급(WGK) | 2 |
| RTECS 번호 | VB2009800 |
| 독성 | LD50 orally in rats: 5000 mg/kgLC50 (96 hr) in rainbow trout: 100 mg/l (Congleton) |
| 위험 문구(R) | 21 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36 |
| 기존화학 물질 | 97-3-351 |
| 위험 등급 | Acute Tox. 4 Dermal |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 81335-37-7(Hazardous Substances Data) |
용도
용도
Agricultural chemical.