FENOTHIOCARB

The Carbamothioic acid, dimethyl-, S-(4-phenoxybutyl) ester, with the CAS registry number of 62850-32-2, is also known as BI-5452 and Dimethyl-carbamothioicacis-(4-phenoxybutyl)ester. This chemical's molecular formula is C₁₃H₁₉NO₂S and molecular weight is 253.36. What's more, its IUPAC name is S-(4-Phenoxybutyl) N, N-dimethylcarbamothioate. This chemical's classification codes are Acaricide; Agricultural Chemical. In addition, it should be stored at 0-6°C.

Physical properties about Carbamothioic acid, dimethyl-, S-(4-phenoxybutyl) ester are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 183.15; (6)ACD/BCF (pH 7.4): 183.15; (7)ACD/KOC (pH 5.5): 1449.84; (8)ACD/KOC (pH 7.4): 1449.84; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 54.84 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 72.47 cm³; (15)Molar Volume: 230.8 cm³; (16)Polarizability: 28.73×10^-24 cm³; (17)Surface Tension: 40.9 dyne/cm; (18)Density: 1.097 g/cm³; (19)Flash Point: 178.6 °C; (20)Enthalpy of Vaporization: 61.87 kJ/mol; (21)Boiling Point: 371.7 °C at 760 mmHg; (22)Vapour Pressure: 1.02E-05 mmHg at 25°C.

Preparation: this chemical is prepared by 1, 4-Dichlorobutane. This reaction needs reagents HCl and ZnCl₂. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 15 hours with reaction temperature of 90 °C -105 °C. The yield is about 85.2%.

Uses: it can be used as carbamic ester miticides. It has strong activity to eggs and larvae, nymphs. In addition, it can not mix with Lime sulphur.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(SCCCCOc1ccccc1)N(C)C
(2) InChI: InChI=1/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
(3) InChIKey: HMIBKHHNXANVHR-UHFFFAOYAT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	4875mg/kg (4875mg/kg)		Pesticide Manual. Vol. 9, Pg. 372, 1991.
mouse	LD50	skin	> 8gm/kg (8000mg/kg)		Japan Pesticide Information. Vol. (46), Pg. 11, 1985.
mouse	LD50	subcutaneous	3480mg/kg (3480mg/kg)		Japan Pesticide Information. Vol. (46), Pg. 11, 1985.
rat	LD50	oral	1150mg/kg (1150mg/kg)		Pesticide Manual. Vol. 9, Pg. 372, 1991.
rat	LD50	subcutaneous	763mg/kg (763mg/kg)		Japan Pesticide Information. Vol. (46), Pg. 11, 1985.