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2,6-Dinitro-4-octylphenol

HCID 20040
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基本情報名称と識別子物性安全と法規制関連反応化合物ノート
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基本情報

CAS
4097-33-0
標準SMILES
CCCCCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey
NYGISSDEOKKXOE-UHFFFAOYSA-N
分子式
C14H20N2O5
平均分子量
296.32 g/mol
単同位体質量
296.13722174

名称と識別子

優先名称
2,6-Dinitro-4-octylphenol
IUPAC
2,6-dinitro-4-octylphenol

名称と別名

2,6-DINITRO-4-OCTYLPHENOLI7UAX8GLEDUNII-I7UAX8GLEDHSDB 3903Phenol, 2,6-dinitro-4-octyl-4097-33-0DTXSID801939692,6-DINITRO-4-OCTYLPHENOL [HSDB]RefChem:83349Phenol, 2,6dinitro4octylDTXCID70116460SCHEMBL1861075
名称をさらに表示
Q27280552

データベース識別子

CAS
4097-33-0
PubChem CID
20040
DTXSID
DTXSID80193969
UNII
I7UAX8GLED
Nikkaji
J1.553.710H

物性

構造計算による物性

XLogP
5.8
極性表面積
112 Ų
水素結合供与体数
1
水素結合受容体数
5
回転可能結合数
7
重原子数
21
形式電荷
0
複雑度
315

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Vapor Pressure0.00000001 [mmHg]

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 SummaryEmergency treatment: Dinitro phenol group; [HSDB] See Dinitrophenol.

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 30,500(SRC), determined from an estimated log Kow of 5.71(2) and a regression-derived equation(3), indicates that 2,6-dinitro-4-octylphenol is expected to be immobile in soil(SRC). Although no dissociation constant was located for this chemical, structurally similar compounds have pKa values in the range of 3-5(4), indicating that this compound will exist primarily as an anion in moist soils and anions have higher mobility than the neutral species(SRC). Volatilization of 2,6-dinitro-4-octylphenol from moist soil surfaces is not expected to be an important fate process(SRC) since the anion will not volatilize and the neutral species has an estimated Henry's Law constant of 6X10-10 atm-cu m/mole at 25 °C(SRC) using a fragment constant estimation method(5). 2,6-Dinitro-4-octylphenol is not expected to volatilize from dry soil surfaces(SRC) based upon its estimated vapor pressure of 1X10-8 mm Hg at 25 °C(SRC) determined from a fragment constant method(6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 30,500(SRC), determined from an estimated log Kow of 5.71(2,SRC) and a regression-derived equation(3), indicates that 2,6-dinitro-4-octylphenol is expected to adsorb to suspended solids and sediment in water(SRC). Although no dissociation constant value was located for this chemical, structurally similar compounds have pKa values in the range of 3-5(4), indicating that this compound will exist primarily as an anion in water surfaces. Volatilization of 2,6-dinitro-4-octylphenol from water surfaces is not expected to be an important fate process(SRC) since the anion will not volatilize and the neutral species has an estimated Henry's Law constant of 6X10-10 atm-cu m/mole at 25 °C(SRC) using a fragment constant estimation method(5). According to a classification scheme(5), an estimated BCF of 12,900(SRC), from an estimated log Kow(2,) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is very high.

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化合物ノート

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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関連反応化合物ノート

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2,6-dinitro-4-octylphenol, which has an estimated vapor pressure of 1X10-8 mm Hg at 25 °C(2), is expected to exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 2,6-dinitro-4-octylphenol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 40 hours(SRC) from its estimated rate constant of 9.7X10-12 cu cm/molecule-sec(3). Particulate-phase 2,6-dinitro-4-octylphenol may be removed from the air by wet and dry deposition(SRC). Nitrophenols exhibit strong absorption of UV light at wavelengths greater than 290 nm(4), suggesting that 2,6-dinitro-4-octylphenol has the potential to undergo direct photolysis in the environment(SRC).

Adverse EffectsNephrotoxin - The chemical is potentially toxic to the kidneys in the occupational setting.
Soil Adsorption/Mobility · 1 件

The Koc of 2,6-dinitro-4-octylphenol is estimated as approximately 30,500(SRC), using an estimated log Kow of 5.71(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2,6-dinitro-4-octylphenol is expected to be immobile in soil. Although no dissociation constant value was located for this chemical, structurally similar compounds have pKa values in the range of 3-5(4), indicating that this compound will exist primarily as an anion in moist soils and anions have higher mobility than the neutral species(SRC).

Human Toxicity Excerpts · 4 件

SYMPTOMATOLOGY: 1. MARKED FATIGUE, TREMENDOUS THIRST, PROFUSE SWEATING, FLUSHING OF FACE. 2. NAUSEA, VOMITING, ABDOMINAL PAIN, & OCCASIONALLY DIARRHEA. 3. RESTLESSNESS, ANXIETY, EXCITEMENT, OCCASIONALLY LEADING TO CONVULSIONS. /DINITROPHENOL/

SYMPTOMATOLOGY: 4. RISE IN BODY TEMP...ROUGHLY PROPORTIONAL TO TOXIC DOSE, MAY CULMINATE IN SEVERE HYPERPYREXIA... 5. TACHYCARDIA, HYPERPNEA, DYSPNEA, CYANOSIS, &...MUSCLE CRAMPS. 6. LOSS OF CONSCIOUSNESS, CESSATION OF BREATHING, & DEATH. /DINITROPHENOL/

SYMPTOMATOLOGY: 7. LATE COMPLICATIONS: A. DECR URINE OUTPUT WITH ALBUMINURIA, CASTS, PIGMENTS, SOMETIMES BLOOD CELLS, DUE TO TOXIC NEPHRITIS. B. JAUNDICE & TENDERNESS IN LIVER REGION DUE TO TOXIC HEPATITIS. /DINITROPHENOL/

SYMPTOMATOLOGY: 8. OCCASIONAL HYPERSENSITIVITY REACTIONS AFTER REPEATED EXPOSURES (OR IN CHRONIC POISONING) INCLUDE AGRANULOCYTIC ANGINA, SKIN RASHES, PERIPHERAL NEURITIS, & LATE CATARACT FORMATION. /DINITROPHENOL/

Environmental Bioconcentration · 1 件

An estimated BCF of 12,900 was calculated for 2,6-dinitro-4-octylphenol(SRC), using an estimated log Kow of 5.71(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is very high.

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 2,6-dinitro-4-octylphenol is estimated as 6X10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2,6-dinitro-4-octylphenol is not expected to volatilize from moist soil or water surfaces(2). 2,6-Dinitro-4-octylphenol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1X10-8 mm Hg(SRC), determined from a fragment constant method(3). Although no dissociation constant value was located for this chemical, structurally similar compounds have pKa values in the range of 3-5(4), indicating that this compound will exist primarily as an anion in moist soils and water surfaces(SRC).

Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of 2,6-dinitro-4-octylphenol with photochemically-produced hydroxyl radicals has been estimated as 9.7X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 40 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 2,6-Dinitro-4-octylphenol is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(2). Nitrophenols exhibit strong absorption of UV light at wavelengths greater than 290 nm(3), suggesting that 2,6-dinitro-4-octylphenol has the potential to undergo direct photolysis in the environment(SRC). Although no dissociation constant value was located for this chemical, structurally similar compounds have pKa values in the range of 3-5(4), indicating that this compound will exist primarily as an anion inthe environment(SRC).

Environmental Fate/Exposure Summary · 1 件

If released to air, an estimated vapor pressure of 1X10-8 mm Hg at 25 °C indicates 2,6-dinitro-4-octylphenol will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 2,6-dinitro-4-octylphenol will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 40 hours. Particulate-phase 2,6-dinitro-4-octylphenol will be removed from the atmosphere by wet and dry deposition. Nitrophenols absorb light at wavelengths greater than 290 nm, suggesting that photodegradation may be an important fate process although the kinetics of this reaction are unknown. If released to soil, 2,6-dinitro-4-octylphenol is expected to have no mobility based upon an estimated Koc of 30,500. However, the pKa of dinitrophenols is in the range of about 3-5, which indicates that this compound will exist primarily as an anion 0n moist soil surfaces and anions are expected to have higher mobility in moist soils than the neutral species. Volatilization from moist soil surfaces is not expected to be an important fate process since the anion will not volatilize and the neutral species has an estimated Henry's Law constant of 6X10-10 atm-cu m/mole at 25 °C. 2,6-Dinitro-4-octylphenol is not expected to volatilize from dry soil surfaces based upon its vapor. If released into water, 2,6-dinitro-4-octylphenol is expected to adsorb to suspended solids and sediment in the water column based upon the estimated Koc; however, the anion is not expected to adsorb. Volatilization from water surfaces is not expected to be an important fate process based upon the estimated Henry's Law constant and since this compound should exist primarily as an anion in water. An estimated BCF of 12,900 suggests the potential for bioconcentration in aquatic organisms is very high. (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 necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for shock and treat if necessary ... . Monitor for pulmonary edema and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes if 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. Administer activated charcoal ... . Cover skin burns with dry sterile dressings after decontamination ... . Rapid body cooling may be necessary in case of hyperthermia. Salicylates are contraindicated. /Dinitrophenol and related compounds/

Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious or in severe respiratory distress. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias if necessary ... . Start an IV with lactated Ringer's to treat dehydration. Watch for signs of fluid overload and pulmonary edema. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors for hypotension with a normal fluid volume. Watch for signs of fluid overload ... . Consider drug therapy for pulmonary edema ... . Treat seizures with diazepam (Valium) ... . Administer 1% solution methylene blue if patient is symptomatic with severe hypoxia, cyanosis, and cardiac compromise not responding to oxygen. ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Dinitrophenol and related compounds/