化工社化工社 化学情報印刷レポート · 研究参考用
3-[[3-(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)ウレイド]スルホニル]チオフェン-2-カルボン酸メチル
3-[[3-(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)ウレイド]スルホニル]チオフェン-2-カルボン酸メチル · チフェンスルフロンメチル · 3-[[[[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)アミノ]カルボニル]アミノ]スルホニル]チオフェン-2-カルボン酸メチル · 3-[[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)アミノカルボニル]アミノスルホニル]チオフェン-2-カルボン酸メチル · ハーモニー · 3-(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イルカルバモイルスルファモイル)-2-チオフェンカルボン酸メチル · チフェンスルフロンメチル標準品 · メチル＝３（４メトキシ６メチル１，３，５トリアジン２イルカルバモイルスルファモイル）２テノアト
![3-[[3-(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)ウレイド]スルホニル]チオフェン-2-カルボン酸メチル の分子構造式](/img/chemical/73674.png)
識別子と物理属性
| CAS No. | 79277-27-3 |
|---|---|
| 分子式 | C12H13N5O6S2 |
| 平均分子量 | 387.4 g/mol |
| 単同位体質量 | 387.03072514 g/mol |
| SMILES | COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 |
| InChIKey | AHTPATJNIAFOLR-UHFFFAOYSA-N |
| PubChem CID | 73674 |
| ChEMBL | CHEMBL1904815 |
| ChEBI | CHEBI:83453 |
| EC No. | 616-673-4 |
| DTXSID | DTXSID1024124 |
| 現地名 | 3-[[3-(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)ウレイド]スルホニル]チオフェン-2-カルボン酸メチル |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 極性表面積 | 186 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 10 |
| 回転可能結合数 | 6 |
| 重原子数 | 25 |
| 形式電荷 | 0 |
| 複雑度 | 597 |
| 農薬 | Pesticide -> EPA IRISAgrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: ApprovedPesticides -> Herbicides, SulfonylureaEnvironmental transformation -> Pesticides (parent, predecessor) |
| LogP（分配係数） | log Kow = -1.561.52 |
| 臭い | Odorless |
| 密度 | 1.580 g/cu cm1.560±0.06 g/cm3(Predicted) |
| Color/Form | Off-white solid |
| 溶解度 | In water, 2.24X10+3 mg/L at 25 °CPractically insoluble in waterDMSO (Slightly, Heated), Methanol (Slightly, Heated) |
| Human Drugs | Pharmaceuticals |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 融点 | 186 °C176°C |
| 蒸気圧 | 1.28X10-10 mm Hg at 25 °C |
| Physical Description | White solid[Merck Index] Off-white odorless solid[HSDB] |
| Stability/Shelf Life | Aqueous hydrolysis DT50 4-6 days (pH 5), 180 days (pH 7), 90 days (pH 9). |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| pKa（酸解離定数） | pKa at 25°: 4.0 |
| 外観・状態 | Solid |
| 色 | White to Almost white |
| Merck | 14,9316 |
| BRN | 7448062 |
| ヘンリー定数 | 3.4×108 mol/(m3Pa) at 25℃, HSDB (2015) |
| 主な用途 | 農業環境 |
| InChI | 1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) |
| InChIKey | AHTPATJNIAFOLR-UHFFFAOYSA-N |
| SMILES | COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2 |
| LogP（分配係数） | 1.560 |
| CAS データベース | 79277-27-3(CAS DataBase Reference) |
| EPAの化学物質情報 | Thifensulfuron-methyl (79277-27-3) |
安全性と法規制
| GHS 分類 | WarningH400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement)H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] |
|---|---|
| 規制情報 | Commission Regulation (EU) No 1141/2010Thifensulfuron methyl is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)01/99/EC, 2010/77/EU, Reg. (EU) 2015/1885, Reg. (EU) 2016/1424, Reg. (EU) 2016/549, Reg. (EU) No 540/2011Thifensulfuron-methyl: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 有害性の概要 | High-dose animal studies: In a 24-month feeding study at 125 mg/kg/day, rats had weight loss, and decreased serum sodiumNo evidence of carcinogenicity in a study of miceDecreased mean fetal weight in a developmental study[HSDB] An irritant[MSDSonline] |
| FIFRA 要件 | Tolerances are established for residues of the herbicide thifensulfuron methyl (methyl-3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino] carbonyl] amino] sulfonyl]-2-thiophene carboxylate) in or on the following raw agricultural commodities: barley, grainbarley, strawcanola, seedcorn, field, foragecorn, field, graincorn, field, stovercotton, gin byproductscotton, undelinted seedflax, seedoat, grainoat, strawsoybeanwheat, grainand wheat, straw.New Active Ingredients ... includes pesticide active ingredients initially registered after November 1, 1984, that currently have active product registrations. By law, these newer pesticides are not subject to the reregistration program. They must, however, meet the new safety standard of the FQPA, and will be reviewed on a 15-year cycle under the registration review program. ... Active Ingredient Number: 128845Type of Pesticide: conventional - herbicide |
用途
使用
Herbicide.