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Dodine

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Dodine

EINECS 219-459-5
CAS No. 2439-10-3 Density 0.9636 (rough estimate)
PSA 99.20000 LogP 4.67220
Solubility soluble in hot water Melting Point 136 °C
Formula C13H29N3.C2H4O2 Boiling Point 352.8 °C at 760 mmHg
Molecular Weight 287.446 Flash Point 167.2 °C
Transport Information UN 3077 Appearance colorless or white, slightly waxy crystalline solid
Safety 26-60-61 Risk Codes 22-36/38-50/53
Molecular Structure Molecular Structure of 2439-10-3 (Dodine) Hazard Symbols DangerousN, IrritantXi
Synonyms

Dodecylguanidine monoacetate;

Article Data 5

Dodine Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Dodine Specification

The CAS register number of Dodine is 2439-10-3. It also can be called as Guanidine, N-dodecyl-, acetate (1:1) and the IUPAC name about this chemical is acetic acid; 2-dodecylguanidine. The molecular formula about this chemical is C13H29N3.C2H4O2 and the molecular weight is 287.44. It belongs to the following product categories, such as Insecticide; Aliphatics Containing Nitrogen Alphabetic; D; DJ - DZ; Fungicides; Pesticides and so on. This chemical can be used as non-absorbent protective fungicides. This chemical is stable under normal temperature and pressure. If you want to store this chemical, please keep it in a tightly closed container and store it in a cool, dry, well-ventilated area away from incompatible substances.

Physical properties about Dodine are: (1)ACD/LogP: 4.86; (2)ACD/LogD (pH 5.5): 2.86; (3)ACD/LogD (pH 7.4): 2.87; (4)ACD/BCF (pH 5.5): 28.89; (5)ACD/BCF (pH 7.4): 29.57; (6)ACD/KOC (pH 5.5): 104.43; (7)ACD/KOC (pH 7.4): 106.89; (8)#H bond acceptors: 3; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 18.84Å2; (12)Flash Point: 167.2 °C; (13)Enthalpy of Vaporization: 59.77 kJ/mol; (14)Boiling Point: 352.8 °C at 760 mmHg; (15)Vapour Pressure: 3.74E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it is irritating to eyes and skin, it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When you are using it, please avoid release to the environment. Refer to special instructions / safety data sheets. This material and its container must be disposed of as hazardous waste. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C.N(=C(\N)N)\CCCCCCCCCCCC
(2)InChI: InChI=1/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)
(3)InChIKey: YIKWKLYQRFRGPM-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)
(5)Std. InChIKey: YIKWKLYQRFRGPM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 oral 1142mg/kg (1142mg/kg)   Pesticide Manual. Vol. 9, Pg. 326, 1991.
guinea pig LD50 oral 176mg/kg (176mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 64, 1982.
guinea pig LDLo skin 2gm/kg (2000mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 64, 1982.
mouse LC50 inhalation 129mg/m3/2H (129mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 64, 1982.
mouse LD50 oral 266mg/kg (266mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 64, 1982.
quail LD50 oral 788mg/kg (788mg/kg)   Pesticide Manual. Vol. 9, Pg. 326, 1991.
rabbit LD50 oral 535mg/kg (535mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 64, 1982.
rabbit LD50 skin 2100mg/kg (2100mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH

BLOOD: HEMORRHAGE

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"
Toxicology and Applied Pharmacology. Vol. 3, Pg. 127, 1961.
rat LD50 oral 660mg/kg (660mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

GASTROINTESTINAL: OTHER CHANGES
Toxicology and Applied Pharmacology. Vol. 3, Pg. 127, 1961.
rat LD50 skin > 6gm/kg (6000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C116, 1991.
rat LD50 unreported 1gm/kg (1000mg/kg)   "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 239, 1971.

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