헥사브로모사이클로도데케인(헥사브로모사이클로도데칸)
헥사브로모사이클로도데칸 · 헥사브로모사이클로도데케인(헥사브로모사이클로도데칸) · 헥사브로모시클로도데칸 · 1,2,5,6,9,10-헥사브로모사이클로도데케인 · 사이클로도데케인, 1,2,5,6,9,10-헥사브로모- · HBCD · ALPHA-HEXABROMOCYCLODODECANE · SAYTEX HP-900

식별자 및 물리적 특성
| CAS No. | 3194-55-6 |
|---|---|
| 분자식 | C12H18Br6 |
| 평균 분자량 | 641.7 g/mol |
| 단동위원소 질량 | 635.65088 g/mol |
| SMILES | BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br |
| InChIKey | DEIGXXQKDWULML-UHFFFAOYSA-N |
| PubChem CID | 18529 |
| ChEMBL | CHEMBL375298 |
| ChEBI | CHEBI:134063 |
| EC No. | 221-695-9 |
| DTXSID | DTXSID4027527 |
| 현지명 | 헥사브로모사이클로도데케인(헥사브로모사이클로도데칸) |
화학 및 물리적 성질
| XLogP | 7.1 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 175 |
| 농약 | Pesticide -> EPA IRIS |
| Plasticizers | Plastics & Rubber -> Other Plasticizers |
| Flame Retardants | Novel flame retardant |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 증기압 | 0.00000047 [mmHg] |
| Physical Description | Solid[HSDB] Beige powder[MSDSonline] |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Collision Cross Section | 185.8 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4027527] |
| 녹는점 | 188-191 °C |
| 끓는 점 | 505.2±50.0 °C(Predicted) |
| 밀도 | 2.145±0.06 g/cm3(Predicted) |
| 용해도 | 아세톤: 가용성 25mg/mL, 투명, 무색~연황색 |
| BRN | 1911324 |
| 헨리 상수 | 2.1×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| InChI | InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2 |
| InChIKey | DEIGXXQKDWULML-UHFFFAOYSA-N |
| SMILES | C1(Br)CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br |
| EPA | 1,2,5,6,9,10-Hexabromocyclododecane (3194-55-6) |
화학적 성질
off-white to beige crystalline powder and chunks
안전 및 규제
| GHS 분류 | WarningH361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.8% (3 of 367) of reports.H315 (17.4%): Causes skin irritation [Warning Skin corrosion/irritation] |
|---|---|
| 규제 정보 | Chemical: Cyclododecane, 1,2,5,6,9,10-hexabromo-Hazard Traits - BioaccumulationEndocrine ToxicityEnvironmental PersistenceNeurotoxicityReproductive ToxicityS - indicates a substance that is identified in a final Significant New Use Rule.Substance: 1,2,5,6,9,10-hexabromocyclododecane |
| 기타 안전 정보 | PEC / SN / Other assessments - Hexabromocyclododecane (HBCD): Health and Environment |
| 유해성 요약 | An estimated 100 to 999 workers are exposed to this chemical during manufacturing, processing, and use in the US. The product used in animal testing was hexabromocyclododecane (mixed isomers), also called Firemaster 100. There were no deaths after a 24-hour application to 20-30% of the body surface area, so the dermal LD50 (rabbit) was >20 gm/kg. The same chemical was used in the inhalation study, and the animals exhibited slight dyspnea, but no deaths, after 4-hour exposures to visibly dusty conditions. The LC50 (rats) was >202 mg/L/4h. Testing for eye irritation was negative. [HSDB] May cause irritation[MSDSonline] |
| Special Reports | Law RJ et al.Hexabromocyclododecane Challenges Scientists and Regulators. ENVIRONMENTAL SCIENCE & TECHNOLOGY 281A -287A (2005). This paper describes possible HBCD stereoisomers and related scientific and regulatory challenges.[Law RJ et al.ENVIRONMENTAL SCIENCE & TECHNOLOGY 281A -287A (2005)Available from, as of March 6, 2015: http://www.novaquatis.eawag.ch/media/20050725/2507_artikel_science_techn.pdf]European Commission, ESISRisk Assessment: Hexabromocyclododecane (25637-99-4) (May 2008).[Available from, as of March 3, 2009: http://esis.jrc.ec.europa.eu/] |
| TSCA 요건 | Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date 1/11/90 |
용도
용도
1,2,5,6,9,10-Hexabromocyclododecane(HBCD) was used to compare the efficiency of different advanced extraction techniques for the recovery of brominated flame retardants from styrenic polymers. It was used to study the kinetics of the thermal and photolytic segregation of HBCD using HPLC.
일반 설명
1,2,5,6,9,10-Hexabromocyclododecane(HBCD) is a brominated flame retardant. It is used in the textile industry and polystyrene foam manufacturing. Electrochemical reduction of HBCD at carbon and silver cathodes has been studied using cyclic voltammetry and controlled-potential electrolysis.