N-(3,5-ジクロロフェニル)-1,2-ジメチル-1,2-シクロプロパンジカルボキシミド

Procymidone

HCID 36242

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 32809-16-8
標準SMILES: CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O
InChIKey: QXJKBPAVAHBARF-UHFFFAOYSA-N
分子式: C13H11Cl2NO2
平均分子量: 284.13 g/mol
単同位体質量: 283.016684

概要

Procymidone can cause cancer according to The Environmental Protection Agency (EPA).

名称と識別子

優先名称: Procymidone
IUPAC: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
現地名: N-(3,5-ジクロロフェニル)-1,2-ジメチル-1,2-シクロプロパンジカルボキシミド
英語名: Procymidone
分子式: C13H11Cl2NO2
分子量: 284.14

名称と別名

PROCYMIDONE32809-16-8SumilexSumisclexProcymidox3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dioneDicyclidineDTXSID9033923SialexProcymidorKenolexProcilex

名称をさらに表示

プロシミドックススミスクレックスN-(3,5-ジクロロフェニル)-1,2-ジメチル-1,2-シクロプロパンジカルボキシミドスミレックスジシクリジンプロシミドンプロシミドン標準品N-(3,5-ジクロロフェニル)-1,2-ジメチルシクロプロパン-1,2-ジカルボキシミドプロシミドン標準液CS_N-13095-250MG_プロシミドンプロシミドン IN METHANOLプロシミドン標準物質プロシミドン, 100 µg/mL in MeOHジシクリジン標準品ISOBSIPROCYMIDONBismuth Sulfite Indicators7131PROMIX

SalithiexDTXCID7013923S 71313-Azabicyclo(3.1.0)hexane-2,4-dione, 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-Azabicyclo[3.1.0]hexane-2,4-dione, 3-(3,5-dichlorophenyl)-1,5-dimethyl-S-71313-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo(3.1.0)hexane-2,4-dioneCHEBI:8450

データベース識別子

CAS: 32809-16-8
PubChem CID: 36242
DTXSID: DTXSID9033923
ChEMBL: CHEMBL513678
EC Number: 251-233-1
Nikkaji: J1.886D

物性

構造計算による物性

XLogP: 3
極性表面積: 37.4 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 18
形式電荷: 0
複雑度: 405

実験および物理化学的性質

SpringerMaterials PropertiesFusion temperature

Pesticides · 4 件

Fungicides

Active substance -> EU Pesticides database: Not approved

Fungicides

Pesticide (Procymidone) -> USDA PDB

LogP3.14

Endocrine DisruptorsPotential endocrine disrupting compound

Ionization Efficiency · 6 件

Positive

1.79

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section · 3 件

157.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9033923]

163.37 Å² [M+H]+

159.63 Å² [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]

物理化学的性質

融点: 166 · 166-167°C
沸点: 477.9 · 477.9±35.0 °C(Predicted)
比重(密度): 25 · d25 1.42-1.46
蒸気圧: 1.8 x · 1.8 x 10-2 Pa (25 °C)
屈折率: 1.61 · 1.6100 (estimate)
闪点: 100 °C · >100 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）
酸解離定数(Pka): -2.67 · -2.67±0.60(Predicted)
水溶解度: 4.5 mg · 4.5 mg l-1 (25 °C)
色: オフホワイトからペールベージュ
BRN: 1539058 · 1539058
Henry's Law Constant: 8.5 · 8.5×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
主な用途: 農業環境
InChI: 1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3
InChIKey: QXJKBPAVAHBARF-UHFFFAOYSA-N
SMILES: CC12CC1(C)C(=O)N(C2=O)c3cc(Cl)cc(Cl)c3
CAS データベース: 32809 · 32809-16-8(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Azabicyclo[3.1.0]hexane-2,4-dione, 3-(3,5-dichlorophenyl)-1,5-dimethyl-(32809-16-8)
EPAの化学物質情報: Procymidone (32809-16-8)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 32.6% (14 of 43) of reports.

Warning

H332 (65.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P271, P273, P304+P340, P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory Information · 5 件

Hazard Traits - Carcinogenicity

Regulation (EC) No 1107/2009 (amended)

Procymidone is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

2006/132/EC

Procymidone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 3-Azabicyclo[3.1.0]hexane-2,4-dione, 3-(3,5-dichlorophenyl)-1,5-dimethyl-: Environment tier I assessment

Hazard Classes and Categories · 2 件

Acute Tox. 4 (65.1%)

Carcinogenicity - Category 2

毒性情報

RAIS Toxicity Values · 4 件

0.035

OPP

0.01339

OPP

EPA Human Health Benchmarks for Pesticides · 6 件

Procymidone

0.035

990

Females 13-49 yrs

0.01339

2.210-221

安全データ

wgk: 2
rtecs: GZ2150000
毒性: LD50 in male rats (mg/kg): 6800 orally, >10000 dermally (Jackson); LD50 in male, female rats (g/kg): 7.8, 9.1 orally (Mikami)
hs_code: 29251900
化審法: 一般化学物質
安衛法: 57,57-2
消防法: 危-4-1-II
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.

用途と製造

Use ClassificationFungicides

応用分野

使用Procymidone is a systemic fungcide with both protective and curative activities used to control plant diseases such as fruit rots, grey mould on top fruits, vines and vegetables, and Sclerotinia rot of kidney beans and vegetable crops.

上流・下流製品情報

上流原料

シクロプロパン PROCYMIDONE 50% WP プロピオン酸エチルプロピオン酸メチルメタクリル酸メチルぎ酸メチル 3,5-ジクロロアニリンメタクリル酸エチル

サプライヤー100 社

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北博杰生物科技有限公司0713-2060728 15629612610

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

補足説明 · 1 件

定義ChEBI: An azabicycloalkane that is 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione in which the amino hydrogen is replaced by a 3,5-dichlorophenyl group. A fungicide widely used in horticulture as a seed dressing, pre-harvest spray or post-harvest dip for the co trol of various diseases.

化合物ノート

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