基本情報
- 標準SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]- InChIKey
REZZEXDLIUJMMS-UHFFFAOYSA-M- 分子式
- C38H80ClN
- 平均分子量
- 586.5 g/mol
- 単同位体質量
- 585.5979293
名称と識別子
- 優先名称
- Distearyldimethylammonium chloride
- IUPAC
- dimethyl(dioctadecyl)azanium chloride
- 現地名
- ジメチルジステアリルアンモニウムクロリド
- 英語名
- Dioctadecyl dimethyl ammonium chloride
- 分子式
- C38H80ClN
- 分子量
- 586.5
名称と別名
名称をさらに表示
データベース識別子
- CAS
107-64-2- PubChem CID
- 7879
- UNII
- OM9573ZX3X
- EC Number
- 203-508-2
物性
構造計算による物性
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 34
- 重原子数
- 40
- 形式電荷
- 0
- 複雑度
- 390
実験および物理化学的性質
Solubility
Virtually insoluble in water.
Solubility in water: none
Decomposition
When heated to decomposition it emits very toxic fumes of /nitrogen oxides and hydrogen chloride/.
135 °C
Physical Description
Solid; [ICSC] Faintly beige flakes; [MSDSonline]
POWDER.
物理化学的性質
- 融点
- 72 · 72~122℃
- 沸点
- 700.52 °C · 700.52°C (rough estimate)
- 比重(密度)
- 0.8274 · 0.8274 (rough estimate)
- 屈折率
- 1.6 · 1.6000 (estimate)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- BRN
- 3580288 · 3580288
- Henry's Law Constant
- 1.5 · 1.5×102 mol/(m3Pa) at 25℃, HSDB (2015)
- 安定性
- 安定。強力な酸化剤とは相容れない。可燃性。
- 化粧品成分の機能
- 帯電防止ヘアコンディショニング
- InChI
- InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1
- InChIKey
- REZZEXDLIUJMMS-UHFFFAOYSA-M
- SMILES
- C(CCCCCCCCCCCCCCCCC)[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]
- CAS データベース
- 107 · 107-64-2(CAS DataBase Reference)
- EPAの化学物質情報
- Dimethyl dioctadecyl ammonium chloride (107-64-2)
化学的性質
化学的特性light beige solid
安全と法規制
GHS分類
GHS Classification
Danger
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation];H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501 (click each P-code to see the statement)
Danger
危険有害性情報
Regulatory Information
Chemical: 1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, chloride
Dimethyldioctadecylammonium chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A skin irritant; Corrosive to eyes; [ICSC] Usually not commercially available as isolated compound, but as the main constituent of dihydrogenated tallow dimethyl ammonium chloride (DHTDMAC), that is a mixture of dialkyl dimethyl ammonium compounds with varying length carbon chains of C12 to C20; [eChemPortal: SIDSUNEP] An irritant; May cause serious eye injury; [eChemPortal: ESIS] DHTDMAC is commercially available as a paste-like substance, powder, or aqueous emulsion and contains 32%, 40%, and 7% dimethyldioctadecylammonium chloride respectively; Technical grade DODMAC (77% dimethyldioctadecylammonium chloride, 11.3% isopropanol, and 11.7% water) was corrosive to rabbit skin; The pure compound caused moderate skin irritation and corrosive effects to eyes, based on rabbit studies; [eChemPortal: RAR]
Hazard Classes and Categories
Eye Dam. 1 (100%);Aquatic Acute 1 (100%);Aquatic Chronic 1 (100%)
Eye damage - category 1;Hazardous to the aquatic environment (acute) - category 1;Hazardous to the aquatic environment (chronic) - category 1
Skin corrosion/irritation - Category 2 Note: the substance of technical grade is in Category 1;Serious eye damage/eye irritation - Category 1 Note: the substance of technical grade is in Category 1;Reproductive toxicity - Category 2;Hazardous to the aquatic environment (Acute) - Category 1;Hazardous to the aquatic environment (Long-term) - Category 1
Skin corrosion/irritation - Category 2;Serious eye damage/eye irritation - Category 1;Reproductive toxicity - Category 2;Hazardous to the aquatic environment (Acute) - Category 1;Hazardous to the aquatic environment (Long-term) - Category 1
Eye Dam. 1;Aquatic Acute 1;Aquatic Chronic 1
安全と保護具
First Aid Measures
Fresh air, rest.
Remove contaminated clothes. Rinse skin with plenty of water or shower.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Do NOT induce vomiting. Give one or two glasses of water to drink. Refer for medical attention .
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Spillage Disposal
Vacuum spilled material with specialist equipment. If appropriate, moisten first to prevent dusting. Do NOT let this chemical enter the environment. Personal protection: particulate filter respirator adapted to the airborne concentration of the substance.
毒性情報
Interactions
THE TOXICITY OF DISTEARYLDIMETHYLAMMONIUM CHLORIDE TO DAPHNIA MAGNA WAS REDUCED BY 32 TIMES IN THE PRESENCE OF LIGNIN. ENVIRONMENTAL COMPONENTS SUCH AS LINEAR ALKYLBENZENESULFONATE, FULVIC ACIDS, CHLORELLA VULGARIS CELLS, ACTIVATED SLUDGE, BENTONITE & SILICA GEL HAD SIMILAR EFFECT.
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1X10+10(SRC), determined from a log Kow of 3.80(2) and a regression-derived equation(3), indicates that dimethyldioctadecylammonium chloride is expected to be immobile in soil(SRC). Volatilization of dimethyldioctadecylammonium chloride from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 6.4X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(4). Dimethyldioctadecylammonium chloride is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.6X10-17 mm Hg(SRC), determined from a fragment constant method(5). In an OECD screening test, at a 2.5 mg/l concentration, dimethyldioctadecylammonium chloride degradation reaches over 90% in 2-4 days and at 10 mg/l concentration, a Zahn-Wellen test found degradation is nearly complete in 10 days(2).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1X10+10(SRC), determined from a log Kow of 3.80(2) and a regression-derived equation(3), indicates that dimethyldioctadecylammonium chloride is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 6.4X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 71(SRC), from a log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is moderate. Dimethyldioctadecylammonium chloride biodegradation in river water is found to take place in 4.9-13.8 days(7,8), and an OECD and Zahn-Wellens screening test found degradation takes place in 2-10 days(2).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), dimethyldioctadecylammonium chloride, which has an estimated vapor pressure of 2.6X10-17 mm Hg at 25 °C(SRC), using a fragment constant estimation method(2), is expected to exist solely in the particulate phase. Particulate-phase dimethyldioctadecylammonium chloride may be removed from the air by wet and dry deposition(SRC).
Signs and Symptoms
Cough.
Redness. Pain.
Redness. Pain. Blurred vision. Severe deep burns.
Burning sensation in the throat and chest.
Soil Adsorption/Mobility
The Koc of dimethyldioctadecylammonium chloride is estimated as 1X10+10(SRC), using a log Kow of 3.80(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dimethyldioctadecylammonium chloride is expected to be immobile in soil.
Artificial Pollution Sources
Dimethyldioctadecylammonium chloride's production and use as a retail powdered detergent-softener, in industrial laundry and pap-softening formulas, and in cosmetic formulations(1), as a flocculating agent(2), and in the monitoring of cationic surfactants in sewage treatment plants(3) may result in its release to the environment through various waste streams(SRC).
Environmental Biodegradation
AEROBIC: Dimethyldioctadecylammonium chloride biodegradation in river water was found to take place in approximately 5 days with degradation occurring faster in river water containing higher levels of sediments and suspended solids(1). Dimethyldioctadecylammonium degradation in rapid creek river water, in Rapid City, SD, was measured with a half life of 4.9-13.8 days(3). In an OECD screening test, at a 2.5 mg/l concentration, dimethyldioctadecylammonium chloride degradation reaches over 90% in 2-4 days and at 10 mg/l concentration, a Zahn-Wellen test found degradation is nearly complete in 10 days(2). A 91-95% dimethyldioctadecylammonium chloride removal rate was observed in a continuous flow activated sludge system(4).
Environmental Bioconcentration
An estimated BCF of 71 was calculated for dimethyldioctadecylammonium chloride(SRC), using a log Kow of 3.80(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.
Volatilization from Water/Soil
The Henry's Law constant for dimethyldioctadecylammonium chloride is estimated as 6.4X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that dimethyldioctadecylammonium chloride is expected to be essentially nonvolatile from water surfaces(2). Dimethyldioctadecylammonium chloride's Henry's Law constant(1) indicates that volatilization from moist soil surfaces will not occur(SRC). Dimethyldioctadecylammonium chloride is not expected to volatilize from dry soil surfaces(SRC) based upon a an estimated vapor pressure of 2.6X10-17 mm Hg(3), determined from a fragment constant method(3).
Non-Human Toxicity Excerpts
48-HR LC50 OF DISTEARYLDIMETHYLAMMONIUM CHLORIDE TO CRASSOSTREA VIRGINICA LARVAE WAS 2.0 MG/L IN ESTUARINE WATER. 96-HR LC50 FOR PENAEUS DUORARUM, MYSIDOPSIS BAHIA, CALLINECTES SAPIDUS, AND CYPRINIDON VARIEGATUS WERE 36.0, 0.22-0.42, GREATER THAN 50, & 24.0 MG/L, RESPECTIVELY.
THE 5-DAY ALGISTATIC CONCN OF DISTEARYLDIMETHYLAMMONIUM CHLORIDE TO SELENASTRUM CAPRICORNUTUM WAS 0.23 MG/L IN FILTERED LAB WATER & 0.71 MG/L IN RIVER WATER; CONCN FOR MICROCYSTIS AERUGINOSA, NAVICULA SEMINULUM, & DUNALIELLA TERTIOLECTA WAS GREATER THAN 0.1-1 G/L LAB WATER.
THE NO OBSERVED EFFECT CONCN OF DISTEARYLDIMETHYLAMMONIUM CHLORIDE FOR EGGS AND FRY OF PIMEPHALES PROMELAS WAS 0.05 MG/L LAB WATER & 0.5 MG/L RIVER WATER; FOR DAPHNIA MAGNA THE NO OBSERVED EFFECT CONCN WAS 0.38 MG/L RIVER WATER, WHEREAS THE 21-DAY LC50 WAS 1.75 MG/L.
DISTEARYLDIMETHYLAMMONIUM CHLORIDE WAS NOT MUTAGENIC IN SALMONELLA TYPHIMURIUM TA98 AND TA100 AFTER ACTIVATION WITH LIVER HOMOGENATES OF RATS, HAMSTERS, & GUINEA PIGS & INDUCERS PCB, PHENOBARBITAL AND 3-METHYLCHOLANTHRENE, OR IN PRESENCE OF NORHARMAN.
Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of dimethyldioctadecylammonium chloride with photochemically-produced hydroxyl radicals has been estimated as 6.9X10-13 cu m/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 5 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1).
法規制情報
Regulatory Information
Chemical: 1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, chloride
Dimethyldioctadecylammonium chloride: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BQ1923000
- ridadr
- UN 3077 9/PG 3
- 毒性
- LD50 oral in rat: 11300mg/kg
- hs_code
- 29349990
- risk_code
- 41-50/53
- 化審法
- 優先評価化学物質
- hazard_code
- Xi,N
- safety_code
- 24-26-39-46-60-61
- hazard_class
- 9
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 107-64-2(Hazardous Substances Data)
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics.
用途と製造
Uses
Used as fabric softener (retail, commercial, and textile mills), surfactant (i.e. hair rinses and cosmetics), and flocculating agent; [HSDB] Used in Germany to activate organic clays (bentonites); [eChemPortal: SIDSUNEP]
Textiles (Printing, Dyeing, or Finishing) [Category: Industry];Dressing Hair [Category: Other]
SURFACTANT; LAUNDRY SOFTENER
IN HAIR RINSE FORMULATIONS
FABRIC SOFTENER FOR RETAIL, COMMERCIAL & TEXTILE MILLS
CATIONIC SURFACTANT IN COSMETIC PRODUCTS-EG, CREME RINSES
U.S. Production
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1993) Separate statistics for this item are not published to avoid disclosure of individual company operations.
General Manufacturing Information
1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, chloride (1:1): ACTIVE
ARQUAD /IS/ TRADEMARK FOR A SERIES OF QUATERNARY AMMONIUM SALTS CONTAINING ONE OR TWO ALKYL GROUPS RANGING FROM C8-C18. APPLICATIONS: CORROSION INHIBITORS; EMULSIFIERS; GERMICIDES AND SANITIZING AGENTS; TEXTILE FABRIC SOFTENERS. /ARQUAD/
PPTN & MICROFLOTATION OF EGG ALBUMIN & OF HEMOGLOBIN WAS STUDIED AS A FUNCTION OF PH IN THE PRESENCE OF DIOCTADECYLDIMETHYLAMMONIUM CHLORIDE.
応用分野
用途柔軟仕上げ剤原料、化粧品原料。
用途家庭用柔軟仕上剤基剤、工業用繊維柔軟剤?帯電防止剤とLて使用される陽イオン性界面活性剤
使用Dioctadecyl dimethyl ammonium chloride is a useful quaternary ammonium salt for proteomics research.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義本品は、次の化学式で表される4級アンモニウム塩である。
定義A powder cationic-quaternary fabric softener.
関連反応
関連ノート
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