Metolachlor

Metolachlor was developed by Ciba-Geigy. Its acts by inhibition of elongases and of the geranylgeranyl pyrophosphate (GGPP) cyclases, which are part of the gibberellin pathway.

EPA Genetic Toxicology Program.

The Metolachlor, with the CAS registry number 51218-45-2 and EINECS registry number 257-060-8, has the systematic name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide. It is a kind of Tan to brown oily liquid with a slightly sweet odor. And the molecular formula of this chemical is C₁₅H₂₂ClNO₂. It is a derivative of aniline, and belongs to the following product categories: Agro-Chemicals; Herbicide; Alpha sort; Amide Method Specific; Endocrine Disruptors (Draft)Pesticides & Metabolites; EPA; Herbicides; H-MAlphabetic; M; METI - MZ; Pesticides & Metabolites.

The physical properties of Metolachlor are as following: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.027; (4)ACD/LogD (pH 7.4): 3.027; (5)ACD/BCF (pH 5.5): 117.568; (6)ACD/BCF (pH 7.4): 117.579; (7)ACD/KOC (pH 5.5): 1055.632; (8)ACD/KOC (pH 7.4): 1055.724; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 80.055 cm³; (15)Molar Volume: 257.787 cm³; (16)Polarizability: 31.736×10^-24cm³; (17)Surface Tension: 38.764 dyne/cm; (18)Density: 1.101 g/cm³; (19)Flash Point: 199.837 °C; (20)Enthalpy of Vaporization: 65.861 kJ/mol; (21)Boiling Point: 406.819 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation and uses of Metolachlor: It can be produced from 2-ethyl-6-methylaniline (MEA) via condensation with methoxyacetone. It is a member of the chloroacetanilide herbicides, and highly effective toward grasses, so it is widely used as an herbicide.

You should be cautious while dealing with this chemical. It may cause sensitization by skin contact. Therefore, you had better wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: CCc1cccc(c1N(C(C)COC)C(=O)CCl)C
(2)InChI: InChI=1/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
(3)InChIKey: WVQBLGZPHOPPFO-UHFFFAOYAS

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
duck	LD50	oral	> 2510mg/kg (2510mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C203, 1991.
mouse	LD50	intraperitoneal	410mg/kg (410mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 14, Pg. 103, 1989.
mouse	LD50	oral	1150mg/kg (1150mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 14, Pg. 103, 1989.
mouse	LD50	subcutaneous	2400mg/kg (2400mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 14, Pg. 103, 1989.
rabbit	LD50	skin	> 10gm/kg (10000mg/kg)		Literature Research Co., Translation. Vol. TR-78-0310,
rat	LC50	inhalation	> 1750mg/m3/4H (1750mg/m3)		Literature Research Co., Translation. Vol. TR-78-0310,
rat	LD50	intraperitoneal	620mg/kg (620mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 14, Pg. 103, 1989.
rat	LD50	oral	2200mg/kg (2200mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 14, Pg. 103, 1989.
rat	LD50	skin	3170mg/kg (3170mg/kg)		Materialy Sesji Naukowej Instytutu Ochrony Roslin Vol. 18, Pg. 341, 1979.
rat	LD50	subcutaneous	> 9gm/kg (9000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 14, Pg. 103, 1989.
rat	LD50	unreported	3170mg/kg (3170mg/kg)		Agrokhimiya. Agricultural Chemistry. Vol. (5), Pg. 138, 1980.