Hexazinone

The Hexazinone, with the CAS registry number 51235-04-2 and EINECS registry number 257-074-4, has the systematic name of 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione. And the molecular formula of this chemical is C₁₂H₂₀N₄O₂. This white crystalline solid can soluble in water, and rapidly decomposed in solution by strong acids and bases. What's more, it is a known and pervasive groundwater contaminant, due to its high water solubility. In addition, it is used to control grasses and broadleaf and woody plants.

The physical properties of Hexazinone are as following: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 14.99; (6)ACD/BCF (pH 7.4): 15; (7)ACD/KOC (pH 5.5): 241.68; (8)ACD/KOC (pH 7.4): 241.77; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 56.22 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 68.81 cm³; (15)Molar Volume: 197.8 cm³; (16)Polarizability: 27.28×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 155.1 °C; (20)Enthalpy of Vaporization: 57.56 kJ/mol; (21)Boiling Point: 332.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000142 mmHg at 25°C.

Hexazinone can be prepared as follows:

You should be cautious while dealing with this chemical. It irritates eyes, and harmful if swallowed. It is also very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/N=C(\N(C(=O)N1C2CCCCC2)C)N(C)C
(2)InChI: InChI=1/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
(3)InChIKey: CAWXEEYDBZRFPE-UHFFFAOYAU

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	oral	860mg/kg (860mg/kg)		Pesticide & Toxic Chemical News. Vol. 9, Pg. 21, 1980.
quail	LD50	intraperitoneal	2258mg/kg (2258mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Fundamental and Applied Toxicology. Vol. 4, Pg. 603, 1984.
quail	LD50	oral	2258mg/kg (2258mg/kg)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 881, 1986.
rabbit	LD50	skin	> 5278mg/kg (5278mg/kg)		Pesticide Manual. Vol. 9, Pg. 472, 1991.
rat	LC50	inhalation	> 7480mg/m3/1H (7480mg/m3)		"Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A228, Pg. 1984,
rat	LD50	intraperitoneal	530mg/kg (530mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Fundamental and Applied Toxicology. Vol. 4, Pg. 603, 1984.
rat	LD50	oral	1690mg/kg (1690mg/kg)		"Agricultural Chemicals," Thomson, W.T., 4 vols., Fresno, CA, Thomson Publications, 1976/77 revisionVol. 2, Pg. 135, 1977.
rat	LD50	skin	5278mg/kg (5278mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C163, 1991.