CAS No.74051-80-2,Sethoxydim Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	74051-80-2
Name:	Sethoxydim

Formula:	C₁₇H₂₉NO₃S
Molecular Weight:	327.488
Synonyms:	Alloxol S;BAS 9052;Cyethoxydim;Expand;Expand Plus;Fervinal;Fervinal plus;Grasidim;2-[1-(Ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one;2-[1-(Ethoximino)butyl]-5-[2-(ethylthio)-propyl]-3-hydroxy-2-cyclohexen-1-one;Nabu S;Poast;Poast Plus;Sertin;
EINECS:	277-682-3
Density:	1.112 g/cm³
Melting Point:	>90 °C
Boiling Point:	437.018 °C at 760 mmHg
Flash Point:	218.101 °C
Solubility:	Slightly soluble in water; miscible with acetone, benzene, ethyl acetate, n-hexane and alcohol
Appearance:	Oily odorless liquid
PSA:	84.19000
LogP:	4.50190

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Specification

The Sethoxydim, with the CAS registry number 74051-80-2, is also known as 2-[1-(Ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one. It belongs to the product categories of Cyclohexene oxime Alphabetic; Herbicides; Pesticides & Metabolites; S; SA - SM; Alpha sort; Cyclohexene oxime Pesticides & Metabolites; Q-ZAlphabetic. Its EINECS number is 277-682-3. This chemical's molecular formula is C₁₇H₂₉NO₃S and molecular weight is 327.48. What's more, its systematic name is 2-[N-Ethoxybutanimidoyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxy-2-cyclohexen-1-one. Its classification codes are: (1)Agricultural Chemical; (2)Herbicide. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It is used as an herbicide.

Physical properties of Sethoxydim are: (1)ACD/LogP: 3.912; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 0.67; (5)ACD/BCF (pH 5.5): 11.39; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 65.83; (8)ACD/KOC (pH 7.4): 1.85; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 84.19 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 91.562 cm³; (15)Molar Volume: 294.573 cm³; (16)Polarizability: 36.298×10^-24cm³; (17)Surface Tension: 36.82 dyne/cm; (18)Density: 1.112 g/cm³; (19)Flash Point: 218.101 °C; (20)Enthalpy of Vaporization: 80.06 kJ/mol; (21)Boiling Point: 437.018 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCC/C(=N\OCC)C\1=C(/O)CC(CC(C)SCC)CC/1=O
(2)Std. InChI: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+
(3)Std. InChIKey: CSPPKDPQLUUTND-NBVRZTHBSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intravenous	485mg/kg (485mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 18, 1982.
mouse	LD50	oral	5600mg/kg (5600mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 18, 1982.
mouse	LD50	skin	5gm/kg (5000mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 18, 1982.
quail	LD50	unreported	> 5gm/kg (5000mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 18, 1982.
rabbit	LD50	oral	4600mg/kg (4600mg/kg)	Defense des Vegetaux. Vol. 38, Pg. 213, 1984.
rat	LC50	inhalation	> 6280mg/m³/4H (6280mg/m³)	Farm Chemicals Handbook. Vol. -, Pg. C274, 1991.
rat	LD50	intraperitoneal	1493mg/kg (1493mg/kg)	Defense des Vegetaux. Vol. 38, Pg. 213, 1984.
rat	LD50	intravenous	505mg/kg (505mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 18, 1982.
rat	LD50	oral	3200mg/kg (3200mg/kg)	Farm Chemicals Handbook. Vol. -, Pg. C274, 1991.
rat	LD50	skin	5gm/kg (5000mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 18, 1982.