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Peroxyacetic acid

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Peroxyacetic acid

EINECS 201-186-8
CAS No. 79-21-0 Density 1.216 g/cm3
Solubility soluble in water, ethanol, ethyl ether, sulfuric acid Melting Point - 44 °C
Formula C2H4O3 Boiling Point 119.123 °C at 760 mmHg
Molecular Weight 76.05 Flash Point 54.931 °C
Transport Information UN 3109 5.2 Appearance colourless liquid with an acrid odour
Safety 26-36/37/39-45-61-3/7-23-14-60-9 Risk Codes 7-20/21/22-35-50-10
Molecular Structure Molecular Structure of 79-21-0 (Peroxyacetic acid) Hazard Symbols OxidizingO,CorrosiveC,DangerousN
Synonyms

Percidin 535;Perethanoic acid;Proxitane 12A;Proxitane 15;Proxitane 4002;Steridial P;Tsunami 100;Acetic peroxide;Agrosteril 110;Estosteril;LCAP;Osbon AC;Oxigreen010;Ozonit;Peraclean Ocean;

 

Peroxyacetic acid History

The United States Environmental Protection Agency first registered peracetic acid as an antimicrobial in 1985 for indoor use on hard surfaces. 

Peroxyacetic acid Consensus Reports

EPA Extremely Hazardous Substances List. Community Right-To-Know List. Reported in EPA TSCA Inventory.

Peroxyacetic acid Standards and Recommendations

DFG MAK: Very strong skin effects; Confirmed Animal Carcinogen with Unknown Relevance to Humans
DOT Classification:  5.1; Label: Oxidizer, Corrosive (UN3149)

Peroxyacetic acid Specification

The Peroxyacetic acid, with the CAS registry number 79-21-0, is also known as Acetyl hydroperoxide. It belongs to the product category of Aliphatics. Its EINECS number is 201-186-8. This chemical's molecular formula is C2H4O3 and molecular weight is 76.05. What's more, its systematic name is Ethaneperoxoic acid. Its classification codes are: (1)Agricultural Chemical; (2)Anti-Infective Agents; (3)Disinfectants; (4)Germicide, bactericide, disinfectant; (5)Noxae; (6)Oxidants; (7)Skin / Eye Irritant; (8)Tumor data. This chemical is a liquid that functions as a strong oxidizing agent. It has an acrid odor and is used as a disinfectant. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. The main use of peracetic acid is for the industrial synthesis of epoxides. Peracetic acid is an ideal antimicrobial agent due to its high oxidizing potential. It can be used over a wide temperature range (0–40 °C), over a wide pH range (3.0–7.5), in clean-in-place (CIP) processes, in hard water conditions, and is not affected by protein residues.

Physical properties of Peroxyacetic acid are: (1)ACD/LogP: -0.301; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.30; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 16.30; (8)ACD/KOC (pH 7.4): 13.51; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.384; (14)Molar Refractivity: 14.624 cm3; (15)Molar Volume: 62.537 cm3; (16)Polarizability: 5.798×10-24cm3; (17)Surface Tension: 36.0019989013672 dyne/cm; (18)Density: 1.216 g/cm3; (19)Flash Point: 54.931 °C; (20)Enthalpy of Vaporization: 41.643 kJ/mol; (21)Boiling Point: 119.123 °C at 760 mmHg; (22)Vapour Pressure: 7.90700006484985 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid butyl ester at the temperature of 29.9 °C. This reaction will need reagent H2O2 and solvent dioxane. This reaction will also need catalyst cation exchanger KU-2 x 8. The yield is about 65%.

Peroxyacetic acid can be prepared by acetic acid butyl ester at the temperature of 29.9 °C

Uses of Peroxyacetic acid: it can be used to produce 4-acetoxy-azetidin-2-one at the ambient temperature. It will need reagents 5% Ru-C, AcONa, AcOH and solvent ethyl acetate with the reaction time of 2.5 hours. The yield is about 94%.

Peroxyacetic acid can be used to produce 4-acetoxy-azetidin-2-one at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is flammable and may cause fire and severe burns. The substance is very toxic to aquatic organisms. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible). This material and its container must be disposed of as hazardous waste. You should avoid releasing it to the environment just refering to special instructions/safety data sheet. You must keep the container tightly closed in a cool and well-ventilated place. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)OO
(2)Std. InChI: InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
(3)Std. InChIKey: KFSLWBXXFJQRDL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 10mg/kg (10mg/kg)   SPI Bulletin. Vol. 1/75-19B.
mouse LD50 intravenous 17860ug/kg (17.86mg/kg)   Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 23, Pg. 345, 1988.
mouse LD50 oral 210mg/kg (210mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 48(6), Pg. 28, 1983.
rabbit LD50 skin 1410uL/kg (1.41mL/kg)   Union Carbide Data Sheet. Vol. 12/12/1968.
rat LC50 inhalation 450mg/m3 (450mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 48(6), Pg. 28, 1983.
rat LD50 oral 1540uL/kg (1.54mL/kg)   Union Carbide Data Sheet. Vol. 12/12/1968.

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