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りん酸トリス(3,5-ジメチルフェニル)

Tris(3,5-xylenyl)phosphate

HCID 33133
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
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基本情報

CAS
25653-16-1
標準SMILES
Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1
InChIKey
LLPMAOBOEQFPRE-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(3,5-xylenyl)phosphate
IUPAC
tris(3,5-dimethylphenyl) phosphate
現地名
りん酸トリス(3,5-ジメチルフェニル)
英語名
tris(3,5-xylyl) phosphate
分子式
C24H27O4P
分子量
410.44

名称と別名

25653-16-1tris(3,5-dimethylphenyl) phosphateTRIS(3,5-XYLENYL)PHOSPHATETris(3,5-xylyl) phosphateTri(3,5-xylenyl)phosphateTRI-3,5-XYLYL PHOSPHATE3,5-Xylenol, phosphate (3:1)Phenol, 3,5-dimethyl-, phosphate (3:1)HSDB 3912EINECS 247-165-7NSC 66515UNII-F9ZL29261S
名称をさらに表示
りん酸トリス(3,5-ジメチルフェニル)りん酸トリ(3,5-ジメチルフェニル)トリス(3,5-ジメチルフェニル) ホスファートりん酸(3,5-ジメチルフェニル)Nsc665153,5-Xylenol Phosphate (3:1)3,5-Xylyl phosphate, (C8H9o)3po3,5-Dimethylphenylphosphate (3:1)Phenol, 3,5-dimethyl-, 1,1',1''-phosphatePhosphoric acid tri(3,5-dimethylphenyl) ester
Phosphoric acid, tris(3,5-dimethylphenyl) esterF9ZL29261SNSC-665153,5-XYLYL PHOSPHATEDTXSID10274134TRI-3,5-XYLENYL PHOSPHATETRIS(3,5-XYLENYL)PHOSPHATE [HSDB]3,5-XYLYL PHOSPHATE ((C8H9O)3PO)

データベース識別子

CAS
25653-16-1
PubChem CID
33133
DTXSID
DTXSID10274134
ChEMBL
CHEMBL1603264
UNII
F9ZL29261S
EC Number
247-165-7
Nikkaji
J173.959J

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
LogP5.26
DensityInflammable; pour point= -60 °C; density= 1.14 kg/l /Trixylyl phosphate/
Color/FormWax
SolubilitySol in acetic acid
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point290 °C at 10 mm Hg
Melting Point46 °C
Vapor Pressure0.00000002 [mmHg]
Physical DescriptionSolid; [HSDB]
Collision Cross Section202.56 Ų [M]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]

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。

危険有害性情報

Hazards SummaryNo paralytic effects on roosters fed 1000 mg/kg/day for 40 days; Animals inhaled 1-10 mg/cu m for 4 hours daily for 16 weeks with relatively low toxicity; There are 5 isomers of Tris(x,y-xylenyl)phosphate; [HSDB]

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 9.5X10+4(SRC), determined from a structure estimation method(2), indicates that tris(3,5-xylenyl)phosphate is expected to be immobile in soil(SRC). Volatilization of tris(3,5-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(3,5-xylenyl)phosphate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.1X10-8 mm Hg(SRC), determined from a fragment constant method(4). Tris(3,5-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).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 9.5X10+4(SRC), determined from a structure estimation method(2), indicates that tris(3,5-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(3,5-xylenyl)phosphate may be stable to degradation in waters having slightly acidic and neutral pH values; however, decomposition of tris(3,5-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 tris(3,5-xylenyl)phosphate and other 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).

化学と産業

用途と製造

Uses · 3 件

Used as a flame retardant; [HSDB]

Used in flame retardants compositions

Non-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/
Formulations/PreparationsTRIS(3,5-XYLENYL)PHOSPHATE IS PRESENT IN BOTH KRONITEX TXP AND FYRQUELL 220, COMMERCIAL FLAME RETARDANTS.
General Manufacturing InformationTRI-3,5-XYLENYL PHOSPHATE IS EFFECTIVE AS SYNERGIST OF MALATHION AGAINST RESISTANT HOUSEFLIES AND MOSQUITOES.

応用分野

使用3,5-Xylenol Phosphate (3:1), is an aryl phosphate used as a commercial flame retardant. It can also be used in fireproof OMTI type lubricating oil.

サプライヤー12 社

艾吉析科技(上海)有限公司17717235263 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]

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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

物理化学的性質

融点
46 °C · 46 °C
沸点
290 °C · 290 °C(Press: 10 Torr)
比重(密度)
1.154 · 1.154±0.06 g/cm3(Predicted)
溶解性
Chloroform (Slightly), Methanol (Slightly)
外見
Thick Oil to Solid
色
Pale Beige to Light Brown
Henry's Law Constant
1.4 · 1.4×102 mol/(m3Pa) at 25℃, HSDB (2015)
EPAの化学物質情報
3 · Phenol, 3,5-dimethyl-, phosphate (3:1) (25653-16-1)

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), tris(3,5-xylenyl)phosphate, which has an estimated vapor pressure of 2.1X10-8 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(3,5-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(3,5-xylenyl)phosphate can be estimated to be 9.5X10+4(SRC). According to a classification scheme(2), this estimated Koc value suggests that tris(3,5-xylenyl)phosphate is expected to be immobile in soil.

TSCA Test Submissions · 2 件

Acute oral toxicity was evaluated in rats (number, sex ratio and strain not reported) administered tri-3,5-xylenyl phosphate orally (dose levels, mortalities, clinical observations and gross necropsy not reported). The acute oral LD50 was reported to be >4640 mg/kg.

The inhibition of nonspecific esterase activity, and/or inhibition of aromatic amino acid esterase activity, and/or potential effects on specific cellular functions (phagocytosis, immunoglobin G synthesis, and inflammatory and immune mediator release) were evaluated with organic chemicals added to human peripheral blood monocytes. Trixylenyl phosphate inhibited monocyte alpha-naphthyl acetate esterase activity by 8% at a concentration of 1 mM and inhibited monocyte aromatic amino acid esterase activity by 10% at 250uM. Only inhibition values greater than 10% were considered to be statistically significant.

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(3,5-xylenyl)phosphate was not located. However, trixylenyl phosphates are produced and used as flame retardants and plasticizers(1) and hydraulic fluids(2) and tris(3,5-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(3,5-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(3,5-xylenyl)phosphate may be susceptible to biodegradation(1).

Environmental Bioconcentration · 1 件

An estimated BCF value of 720 was calculated for tris(3,5-xylenyl)phosphate(SRC) using a log Kow of 5.63(2) measured for Kronitex TXP, 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(1), and a regression-derived equation(3). The actual BCF of tris(3,5-xylenyl)phosphate would be expected to be slightly higher, for a greater Kow value would be anticipated for tris(3,5-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(3,5-xylenyl)phosphate in aquatic organisms is high(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for tris(3,5-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(3,5-xylenyl)phosphate is expected to be essentially nonvolatile from water surfaces(2). Tris(3,5-xylenyl)phosphate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Tris(3,5-xylenyl)phosphate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.1X10-8 mm Hg(SRC), determined from a fragment constant method(3).

Non-Human Toxicity Excerpts · 2 件

NO NEUROPARALYTIC EFFECTS WERE FOUND IN ROOSTERS GIVEN TRI-3,5-XYLENYL PHOSPHATE ORALLY. WHEN ADMIN AT 1 G/KG/DAY FOR 40 DAYS ORALLY TRI-3,5-XYLENYL PHOSPHATE SHOWED LOW TOXICITY.

OMTI, A FIREPROOF AEROSOL LUBRICANT FOR TURBINES BASED ON TRI-3,5-XYLENYL PHOSPHATE, INHALED BY MICE, RATS, AND GUINEA PIGS AT 1-10 MG/CU M 4 HR DAILY FOR 16 WK SHOWED RELATIVELY LOW TOXICITY TO THE LUNG, SKIN, & PERIPHERAL NERVES.

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(3,5-xylenyl)phosphate were available; however, based on data pertaining to triphenyl and tricresyl phosphates(1), tris(3,5-xylenyl)phosphate is expected to hydrolyze in natural alkaline waters. Tris(3,5-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(3,5-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(3,5-xylenyl)phosphate may occur through inhalation of dust particles and dermal contact with this compound at workplaces where tris(3,5-xylenyl)phosphate is produced or used(SRC).

Environmental Fate/Exposure Summary · 1 件

Tris(3,5-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 2.1X10-8 mm Hg at 25 °C indicates tris(3,5-xylenyl)phosphate will exist solely in the particulate phase in the ambient atmosphere. Particulate-phase tris(3,5-xylenyl)phosphate will be removed from the atmosphere by wet and dry deposition. If released to soil, tris(3,5-xylenyl)phosphate is expected to be immobile based upon an estimated Koc of 9.5X10+4. 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(3,5-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(3,5-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(3,5-xylenyl)phosphate may occur through inhalation of dust particles and dermal contact with this compound at workplaces where tris(3,5-xylenyl)phosphate is produced or used.(SRC)

安全データ

有毒物質データの
25653-16-1(Hazardous Substances Data)
Alfa Chemistry+1-5166625404 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
安阳鸿蒙新材料有限公司0372-19588588067 19588588067 · [email protected]
上海泰坦科技股份有限公司13023226327 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Henan Fengda Chemical Co., Ltd+86-371-86557731 +86-13613820652 · [email protected]