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Dimethyldioctadecylammoniumchlorid
DDAC · DODAC · DODMAC · DIOCTADECYLDIMETHYLAMMONIUM CHLORIDE · DISTEARYLDIMETHYLAMMONIUM CHLORIDE · distearyl · quaternium5 · quaternium-5
Identifikatoren & physikalische Daten
| CAS No. | 107-64-2 |
|---|---|
| Summenformel | C38H80ClN |
| Durchschnittliche Molmasse | 586,5 g/mol |
| Monoisotopische Masse | 585,5979293 g/mol |
| SMILES | CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-] |
| InChIKey | REZZEXDLIUJMMS-UHFFFAOYSA-M |
| PubChem CID | 7879 |
| EC No. | 203-508-2 |
| Lokaler Name | Dimethyldioctadecylammoniumchlorid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 0 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 34 |
| Schwere Atome | 40 |
| Formalladung | 0 |
| Komplexität | 390 |
| LogP (Verteilungskoeffizient) | log Kow= 3.80 |
| Dichte | Density (at 88 °C): 0.84 g/cm³0.8274 (rough estimate) |
| Color/Form | Powder |
| Löslichkeit | 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 |
| Dampfdruck | Vapor pressure, Pa at 25 °C: |
| Physical Description | Solid[ICSC] Faintly beige flakes[MSDSonline]POWDER. |
| Schmelzpunkt | 72~122℃ |
| Siedepunkt | 700.52°C (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| BRN | 3580288 |
| Henry-Konstante | 1.5×102 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stabilität | Stable. Incompatible with strong oxidizing agents. Combustible. |
| Kosmetik-Inhaltsstoffe Funktionen | ANTISTATICHAIR CONDITIONING |
| 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/h5-38H2,1-4H31H/q+1/p-1 |
| InChIKey | REZZEXDLIUJMMS-UHFFFAOYSA-M |
| SMILES | C(CCCCCCCCCCCCCCCCC)[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-] |
| CAS Datenbank | 107-64-2(CAS DataBase Reference) |
| EPA chemische Informationen | Dimethyl dioctadecyl ammonium chloride (107-64-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH318: 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) |
|---|---|
| Regulatorische Informationen | Chemical: 1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, chlorideDimethyldioctadecylammonium chloride: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Mono- and di-alkyl quaternary ammonium surfactants: Environment tier II assessment |
| Brandgefahren | Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| Gefahrenübersicht | A skin irritantCorrosive 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 irritantMay 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 respectivelyTechnical grade DODMAC (77% dimethyldioctadecylammonium chloride, 11.3% isopropanol, and 11.7% water) was corrosive to rabbit skinThe pure compound caused moderate skin irritation and corrosive effects to eyes, based on rabbit studies[eChemPortal: RAR] |
| EG-Einstufung | Symbol: Xi, NR: 41-50/53S: (2)-24-26-39-46-60-61 |
| Chemical Dangers | Decomposes on heating. This produces toxic and corrosive fumes. |
| Hazard Classes and Categories | Eye Dam. 1 (100%)Aquatic Acute 1 (100%)Aquatic Chronic 1 (100%)Eye damage - category 1Hazardous to the aquatic environment (acute) - category 1Hazardous to the aquatic environment (chronic) - category 1Skin corrosion/irritation - Category 2 Note: the substance of technical grade is in Category 1Serious eye damage/eye irritation - Category 1 Note: the substance of technical grade is in Category 1Reproductive toxicity - Category 2Hazardous to the aquatic environment (Long-term) - Category 1Skin corrosion/irritation - Category 2Serious eye damage/eye irritation - Category 1Aquatic Chronic 1 |
| Brandbekämpfung | Use water in large amounts, powder, alcohol-resistant foam, carbon dioxide. |
| Erste-Hilfe-Maßnahmen | 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 . |
| Reinigungsverfahren | ACTIVATED-SLUDGE TREATMENT RESULTED IN 91.3% REMOVAL OF DIMETHYLDISTEARYLAMMONIUM CHLORIDE WITHOUT REDN OF THE ACTIVITY OF THE SLUDGE. |
| Entsorgungsverfahren | 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. |
| Verschüttetes entsorgen | 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. |
| Eye Prevention | Wear safety goggles or eye protection in combination with breathing protection. |
| Fire Prevention | NO open flames, NO sparks and NO smoking. |
| Inhalation Risk | A harmful concentration of airborne particles can be reached quickly when dispersed. |
| Skin Prevention | Protective gloves. |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Inhalation Prevention | Use local exhaust or breathing protection. |
| Effects of Short Term Exposure | The substance is corrosive to the eyes. The substance is irritating to the skin. |
| Wechselwirkungen | 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. |
| Umweltverhalten | 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). |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Signs and Symptoms | Cough.Redness. Pain.Redness. Pain. Blurred vision. Severe deep burns.Burning sensation in the throat and chest. |
| ICSC Environmental Data | The substance is toxic to aquatic organisms. |
| 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 WATERCONCN 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 WATERFOR 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). |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3077 9/PG 3 |
| Zollcode | 29349990 |
| RTECS-Nr. | BQ1923000 |
| R-Sätze (R) | 41-50/53 |
| Toxizität | LD50 oral in rat: 11300mg/kg |
| Gefahrensymbole | Xi,N |
| Sicherheitshinweise (S) | 24-26-39-46-60-61 |
| Gefahrenklasse | 9Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 107-64-2(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
Dioctadecyl dimethyl ammonium chloride is a useful quaternary ammonium salt for proteomics research.