Iprobenfos

The O,O-Bis(1-methylethyl)-s-(phenyl-methyl)phosphorothioate is an organic compound with the formula C₁₃H₂₁O₃PS. The IUPAC name of this chemical is di(propan-2-yloxy)phosphorylsulfanylmethylbenzene. With the CAS registry number 26087-47-8, it is also named as phosphorothioic acid, O,O-bis(1-methylethyl) S-(phenylmethyl) ester. The product's categories are Fungicide; Alpha sort; Alphabetic; Fungicides; H-MAnalytical Standards; IPesticides; Organophosphorus; Pesticides & Metabolites; Analytical Standards. Besides, it is the absorption of fungicide which has a good bactericidal effect within the suction. It can prevent the mycelial growth and spore formation.

Physical properties about O,O-Bis(1-methylethyl)-s-(phenyl-methyl)phosphorothioate are: (1)ACD/LogP: 3.21; (2)ACD/LogD (pH 5.5): 3.21; (3)ACD/LogD (pH 7.4): 3.21; (4)ACD/BCF (pH 5.5): 162.03; (5)ACD/BCF (pH 7.4): 162.03; (6)ACD/KOC (pH 5.5): 1328.13; (7)ACD/KOC (pH 7.4): 1328.13; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 70.64 Å²; (11)Index of Refraction: 1.514; (12)Molar Refractivity: 77.24 cm³; (13)Molar Volume: 256.3 cm³; (14)Polarizability: 30.62×10^-24cm³; (15)Surface Tension: 38.7 dyne/cm; (16)Density: 1.124 g/cm³; (17)Flash Point: 168.1 °C; (18)Enthalpy of Vaporization: 57.58 kJ/mol; (19)Boiling Point: 354.4 °C at 760 mmHg; (20)Vapour Pressure: 6.87E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by C₂₀H₂₈O₅P₂S. This reaction will need reagent sulfur. The reaction time is 30 min with reaction temperature of 70 - 80 °C. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and toxic by inhalation, in contact with skin and if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Besides, this chemical is danger of very serious irreversible effects and toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When you are using it, wear suitable protective clothing and gloves and 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=P(SCc1ccccc1)(OC(C)C)OC(C)C
(2)InChI: InChI=1/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
(3)InChIKey: FCOAHACKGGIURQ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
(5)Std. InChIKey: FCOAHACKGGIURQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
chicken	LD50	oral	508mg/kg (508mg/kg)		Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.
guinea pig	LD50	oral	420mg/kg (420mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(11), Pg. 75, 1985.
monkey	LD	oral	> 200mg/kg (200mg/kg)		Journal of Toxicological Sciences. Vol. 2, Pg. 346, 1977.
mouse	LD50	intraperitoneal	335mg/kg (335mg/kg)		Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.
mouse	LD50	oral	435mg/kg (435mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(11), Pg. 75, 1985.
mouse	LD50	skin	4gm/kg (4000mg/kg)		Pesticide Manual. Vol. 9, Pg. 500, 1991.
mouse	LD50	subcutaneous	1590mg/kg (1590mg/kg)		Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.
rat	LC50	inhalation	2836mg/m3 (2836mg/m3)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(9), Pg. 77, 1986.
rat	LD50	intraperitoneal	220mg/kg (220mg/kg)		Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.
rat	LD50	oral	550mg/kg (550mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(11), Pg. 75, 1985.
rat	LD50	skin	3708mg/kg (3708mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(9), Pg. 77, 1986.
rat	LD50	subcutaneous	525mg/kg (525mg/kg)		Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.