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りん酸トリ(2,3-キシリル)

Tris(2,6-xylenyl)phosphate

HCID 8460
ノート反応
基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
121-06-2
標準SMILES
Cc1cccc(C)c1OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C
InChIKey
QLORRTLBSJTMSN-UHFFFAOYSA-N
分子式
C24H27O4P
平均分子量
410.4 g/mol
単同位体質量
410.16469634

名称と識別子

優先名称
Tris(2,6-xylenyl)phosphate
IUPAC
tris(2,6-dimethylphenyl) phosphate
現地名
りん酸トリ(2,3-キシリル)
英語名
2-bis(2,6-dimethylphenoxy)phosphoryloxy-1,3-dimethyl-benzene
分子式
C24H27O4P
分子量
410.44

名称と別名

121-06-2Tri(2,6-xylenyl)phosphateTri-2,6-xylyl phosphate2,6-Xylyl phosphateTri(2,6-dimethylphenyl) phosphateTris(2,6-dimethylphenyl)phosphate2,6-Xylenol, phosphate (3:1)TRIS(2,6-XYLENYL)PHOSPHATEPhenol, 2,6-dimethyl-, phosphate (3:1)2,6-Dimethylphenol phosphate (3:1)HSDB 3910Phosphoric acid, tris(dimethylphenyl) ester
名称をさらに表示
りん酸トリ(2,3-キシリル)りん酸トリス(2,3-ジメチルフェニル)りん酸トリ(2,3-ジメチルフェニル)りん酸トリス(2,6-ジメチルフェニル)トリス(2,6-ジメチルフェニル) ホスファートトリス(2,6-ジメチルフェニル)ホスファートTRIS-(2,6-DIMETHYLPHENYL)PHOSPHATEPhosphoric acid tri(2,3-dimethylphenyl) esterTris(2,6-dimethylphenyl) phosphate in isooctane2-bis(2,6-dimethylphenoxy)phosphoryloxy-1,3-dimethyl-benzene
NSC 152822,6-Xylyl phosphate, (C8H9O)3POBRN 3491836R4QU4542WQAI3-26997NSC-152824-06-00-03121 (Beilstein Handbook Reference)2,6-XYLYL PHOSPHATE ((C8H9O)3PO)

データベース識別子

CAS
121-06-2
PubChem CID
8460
DTXSID
DTXSID70891326
UNII
R4QU4542WQ
EC Number
654-405-8
Nikkaji
J173.957C

物性

構造計算による物性

XLogP
7.2
極性表面積
44.8 Ų
水素結合供与体数
0
水素結合受容体数
4
回転可能結合数
6
重原子数
29
形式電荷
0
複雑度
461

実験および物理化学的性質

Chemical ClassesOther Classes -> Organophosphates, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
DensityInflammable; pour point= -60 °C; density: 1.14 kg/l /Trixylyl phosphate/
Color/FormWax
Solubility · 2 件

log Kow= 5.63; water solubility= 0.89 ppm at 25 °C /Kronitex TXP/

Sol in benzene; slightly soluble in ethanol and hexane.

Boiling Point262-264 °C @ 6 mm Hg
Melting Point137.8 °C
Vapor Pressure0.00000001 [mmHg]
Physical DescriptionSolid; [HSDB]

物理化学的性質

融点
137.8 °C · 137.8°C
沸点
243.75 °C · 243.75°C (estimate)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 153 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryThere are 5 isomers of Tris(x,y-xylenyl)phosphate; [HSDB] See Tris(3,5-xylenyl)phosphate.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全と保護具

Disposal Methods · 1 件

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.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1.1X10+5(SRC), determined from a structure estimation method(2), indicates that tris(2,6-xylenyl)phosphate is expected to be immobile in soil(SRC). Volatilization of tris(2,6-xylenyl)phosphate from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 7.2X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Tris(2,6-xylenyl)phosphate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 6.4X10-9 mm Hg(SRC), determined from a fragment constant method(4). Tris(2,6-xylenyl)phosphate may be susceptible to hydrolysis in alkaline soils based on aquatic data for other triaryl phosphates(6). Biodegradation of aryl phosphates may occur slowly in the environment based on activated sludge tests showing 13 to 65% biodegradation of trixylenyl phosphate over 14 and 25 weeks, respectively(5).

化学と産業

用途と製造

UsesNon-flammable hydraulic fluid (steel works, furnaces, mines); polyvinyl chloride plasticizer /Trixylyl phosphate/
ImpuritiesTri-o-cresyl phosphate and other o-cresyl-components /TXP formulations/
U.S. Imports · 2 件

(1981) 90,401 million pounds /Trixylyl phosphate/

(1983) 9,921 million pounds /Trixylyl phosphate/

U.S. ProductionIn million pounds: (1980) 5.0; (1981) 4.1; (1982) 3.4; (1983) 3.4; (1984) 3.7 /Trixylyl phosphate/
Methods of ManufacturingXylenol, mixed + phosphorus oxychloride (dehydrochlorination) /Trixylyl phosphate/
General Manufacturing Information · 2 件

Phenol, 2,6-dimethyl-, phosphate (3:1): ACTIVE

TRI-2,6-XYLYL PHOSPHATE IS EFFECTIVE AS SYNERGIST OF MALATHION AGAINST RESISTANT HOUSEFLIES AND MOSQUITOES.

サプライヤー3 社

山东鑫牧源化工科技有限公司19105383610 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]

関連反応

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化合物ノート

読み込み中…

このページの内容基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
比重(密度)
1.17 · 1.170 (estimate)
外見
個体
Henry's Law Constant
1.4 · 1.4×102 mol/(m3Pa) at 25℃, HSDB (2015)
EPAの化学物質情報
2 · Phenol, 2,6-dimethyl-, phosphate (3:1) (121-06-2)

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1.1X10+5(SRC), determined from a structure estimation method(2), indicates that tris(2,6-xylenyl)phosphate is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 7.2X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Tris(2,6-xylenyl)phosphate may be stable to degradation in waters having slightly acidic and neutral pH values; however, decomposition of tris(2,6-xylenyl)phosphate may occur in alkaline waters(8). According to a classification scheme(5), an estimated BCF of 720(SRC), from a log Kow of 5.63(6), measured for Kronitex TXP, a commercial product containing a mixture of trixylenyl and triethylphenyl phosphate isomers, and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is high(SRC). Biodegradation of aryl phosphates may occur slowly in the environment based on activated sludge tests showing 13 to 65% biodegradation of trixylenyl phosphate over 14 and 25 weeks, respectively(6).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), tris(2,6-xylenyl)phosphate, which has an estimated vapor pressure of 6.4X10-9 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase tris(2,6-xylenyl)phosphate may be removed from the air by wet and dry deposition(SRC).

Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc for tris(2,6-xylenyl)phosphate can be estimated to be 1.1X10+5(SRC). According to a classification scheme(2), this estimated Koc value suggests that tris(2,6-xylenyl)phosphate is expected to be immobile in soil.

Fish/Seafood ConcentrationsTrixylenyl phosphate, isomer not specified, was detected in sturgeon from the Columbia River near Longview, OR at a concentration of 0.08 ng/g(1).
Artificial Pollution Sources · 1 件

Specific use information for tris(2,6-xylenyl)phosphate was not located. However, trixylenyl phosphates are produced and used as flame retardants and plasticizers(1) and hydraulic fluids(2) and tris(2,6-xylenyl)phosphate may be released to the environment through various waste streams during such production and/or use(SRC).

Environmental Biodegradation · 1 件

No specific biodegradation data were located for tris(2,6-xylenyl)phosphate in either soil or aquatic systems. TXP (trixylenyl phosphate) added at 3 mg/L/day was biodegraded by 65% over 14 weeks in the SCAS test using activated sludge as an inoculum; at an initial concentration of 13 mg/L/day, using the same test method, only 13% biodegradation was reported over a 25-week period(1). Kronitex TXP is a commercial product primarily consisting of the 2,5-, 3,4-, 3,5- and/or the 2,4-isomers of trixylylphosphates along with mixes of xylenyl phosphates or xylenyl/ethylphenyl phosphates(2). The degradation of specific isomers within the mixture was not quantified(1). In general the biodegradability of triaryl phosphates decreases with increasing number and size of substituent groups on the phenolic ring(1,3). Therefore based on the evidence pertaining to TXP(1), tris(2,6-xylenyl)phosphate may be susceptible to biodegradation(1).

Environmental Bioconcentration · 1 件

An estimated BCF value of 720 was calculated for tris(2,6-xylenyl)phosphate(SRC) using a log Kow of 5.63(2) measured for Kronitex TXP, a commercial product primarily consisting of the trixylylphosphates along with mixes of xylenyl phosphates or xylenyl/ethylphenyl phosphates(1), and a regression-derived equation(3). The actual BCF of tris(2,6-xylenyl)phosphate would be expected to be slightly higher, for a greater Kow value would be anticipated for tris(2,6-xylenyl)phosphate due to the presence of lower molecular weight constituents among the TXP mixture. This is in keeping with this class of chemicals as analogous tri-p-cresyl phosphate has measured BCFs of 1,420 and 928 in rainbow trout and fathead minnows, respectively(4). According to a classification scheme(5), this BCF value suggests the potential for bioconcentration of tris(2,6-xylenyl)phosphate in aquatic organisms is high(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for tris(2,6-xylenyl)phosphate is estimated as 7.2X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that tris(2,6-xylenyl)phosphate is expected to be essentially nonvolatile from water surfaces(2). Tris(2,6- xylenyl)phosphate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Tris(2,6-xylenyl)phosphate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 6.4X10-9 mm Hg(SRC), determined from a fragment constant method(3).

Environmental Abiotic Degradation · 1 件

Triaryl phosphates are generally stable to hydrolysis at neutral pH values and undergo moderate hydrolysis in acidic solutions(1). Triaryl phosphates will degrade at appreciable rates in natural waters under alkaline conditions to apparently stable, water soluble, anionic diesters such as diaryl phosphates(1). No persistence data specific to tris(2,6-xylenyl)phosphate were available; however, based on data pertaining to triphenyl- and tricresyl- phosphates(1), tris(2,6-xylenyl)phosphate is expected to hydrolyze in natural alkaline waters. Tris(2,6-xylenyl)phosphate is not expected to directly photolyze due to the lack of absorption in the environmental UV spectrum (>290 nm)(SRC).

Probable Routes of Human Exposure · 1 件

Specific use information pertaining to tris(2,6-xylenyl)phosphate was not available, although triaryl phosphates are generally employed as flame-retardants and plasticizers(1) and in hydraulic fluids(2). Occupational exposure to tris(2,6-xylenyl)phosphate may occur through inhalation of dust particles and dermal contact with this compound at workplaces where tris(2,6-xylenyl)phosphate is produced or used(SRC).

Environmental Fate/Exposure Summary · 1 件

Tris(2,6-xylenyl)phosphate's production and use as a flame-retardant, plasticizer, or hydraulic fluid may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 6.4X10-9 mm Hg at 25 °C indicates tris(2,6-xylenyl)phosphate will exist solely in the particulate phase in the ambient atmosphere. Particulate-phase tris(2,6-xylenyl)phosphate will be removed from the atmosphere by wet and dry deposition. If released to soil, tris(2,6-xylenyl)phosphate is expected to be immobile based upon an estimated Koc of 1.1X10+5. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 7.2X10-8 atm-cu m/mole. Tris(2,6-xylenyl)phosphate is not expected to volatilize from dry soil surfaces based upon its vapor pressure. Biodegradation of aryl phosphates may occur slowly in the environment based on activated sludge tests showing 13 to 65% biodegradation of trixylenyl phosphate over 14 and 25 weeks, respectively. Under alkaline conditions in soil and water environments, appreciable abiotic degradation may occur via hydrolysis. If released into water, tris(2,6-xylenyl)phosphate is expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 720 suggests the potential for bioconcentration in aquatic organisms is high. Occupational exposure to tris(2,6-xylenyl)phosphate may occur through inhalation of dust particles and dermal contact with this compound at workplaces where tris(2,6-xylenyl)phosphate is produced or used. (SRC)

Antidote and Emergency Treatment · 2 件

Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poison A and B/

Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poison A and B/

安全データ

tsca
TSCA listed
有毒物質データの
121-06-2(Hazardous Substances Data)