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| CAS No.: | 93697-74-6 |
|---|---|
| Name: | Pyrazosulfuron-ethyl |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C14H18N6O7S |
| Molecular Weight: | 414.399 |
| Synonyms: | Agreen;Sirius; |
| Density: | 1.55 g/cm3 |
| Melting Point: | 180-182 °C |
| Flash Point: | 170°C |
| Appearance: | Off-white loosen powder |
| PSA: | 172.01000 |
| LogP: | 1.45910 |
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Specification
The IUPAC name of Pyrazosulfuron-ethyl is ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate. With the CAS registry number 93697-74-6, it is also named as 1H-Pyrazole-4-carboxylic acid, 5-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-1-methyl-, ethyl ester. The classification codes are Agricultural Chemical and Herbicide. It is white powder which is used as paddy field herbicide. Additioanally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.641; (13)Molar Refractivity: 96.07 cm3; (14)Molar Volume: 266 cm3; (15)Polarizability: 38.08×10-24 cm3; (16)Surface Tension: 59.2 dyne/cm; (17)Rotatable Bond Count: 8; (18)Tautomer Count: 5; (19)Exact Mass: 414.095768; (20)MonoIsotopic Mass: 414.095768; (21)Topological Polar Surface Area: 172; (22)Heavy Atom Count: 28; (23)Complexity: 645.
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(c1c(C(=O)OCC)cnn1C)NC(=O)Nc2nc(OC)cc(OC)n2
2. InChI:InChI=1/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 5gm/kg (5000mg/kg) | Japan Pesticide Information. Vol. (55), Pg. 17, 1989. | |
| quail | LD50 | unreported | > 2250mg/kg (2250mg/kg) | Japan Pesticide Information. Vol. (55), Pg. 17, 1989. | |
| rat | LC50 | inhalation | > 3900mg/m3 (3900mg/m3) | Japan Pesticide Information. Vol. (55), Pg. 17, 1989. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Japan Pesticide Information. Vol. (55), Pg. 17, 1989. | |
| rat | LD50 | skin | > 2gm/kg (2000mg/kg) | Japan Pesticide Information. Vol. (55), Pg. 17, 1989. |