N-[α-(1-メチルエチリデン)ベンジル]-N-(2-エトキシエチル)-2-クロロアセトアミド

Pethoxamid

HCID 6450826

基本情報

CAS: 106700-29-2
標準SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1
InChIKey: CSWIKHNSBZVWNQ-UHFFFAOYSA-N
分子式: C16H22ClNO2
平均分子量: 295.8 g/mol
単同位体質量: 295.13390662

概要

Pethoxamide is a monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide. It has a role as a herbicide, an agrochemical, a xenobiotic and an environmental contaminant. It is an ether, a monocarboxylic acid amide, an organochlorine compound and an olefinic compound.

名称と識別子

優先名称: Pethoxamid
IUPAC: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
現地名: N-[α-(1-メチルエチリデン)ベンジル]-N-(2-エトキシエチル)-2-クロロアセトアミド
英語名: PETHOXAMID
分子式: C16H22ClNO2
分子量: 295.8

名称と別名

Pethoxamid106700-29-22-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide352ZYP854DDTXSID4057928RefChem:172120DTXCID9031696Pethoxamid [ISO]UNII-352ZYP854D2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-en-1-yl)acetamidepethoxamideAcetamide, 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenyl-1-propen-1-yl)-

名称をさらに表示

N-(2-エトキシエチル)-N-(2-メチル-1-フェニル-1-プロペニル)-2-クロロアセトアミドペトキサミドN-[1-(フェニル)-2-メチル-1-プロペニル]-N-[2-エトキシエチル]-2-クロロアセトアミドN-[α-(1-メチルエチリデン)ベンジル]-N-(2-エトキシエチル)-2-クロロアセトアミドペトキサミド標準品NSK-68tkc-94C16000500 Pethoxamidpethoxamid (bsi,pa iso)Paclobutrazol Impurity 7Pethoxamid@100 μg/mL in MethanolPethoxamid 10.0 μg/ml AcetonitrileN-(2-Ethoxyethyl)-N-(2-methyl-1-phenyl-1-propenyl)-2-chloroacetamide

PETHOXAMID [MI]SCHEMBL114497orb3135727CHEMBL2287834CHEBI:83523GEA70029MSK223882-Chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenyl-1-propenyl)acetamide

データベース識別子

CAS: 106700-29-2
PubChem CID: 6450826
DTXSID: DTXSID4057928
ChEMBL: CHEMBL2287834
ChEBI: CHEBI:83523
UNII: 352ZYP854D
EC Number: 600-765-6
Nikkaji: J440.077A

物性

構造計算による物性

XLogP: 3.5
極性表面積: 29.5 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: 7
重原子数: 20
形式電荷: 0
複雑度: 331

実験および物理化学的性質

Pesticides · 4 件

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Approved

Herbicides

Environmental transformation -> Pesticides (parent, predecessor)

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

沸点: 145 · 145-146 °C(Press: 0.17 Torr)
比重(密度): 1.09 · 1.090±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -2.36 · -2.36±0.70(Predicted)
BRN: 4873772 · 4873772
Henry's Law Constant: 8.5 · 8.5×102 mol/(m3Pa) at 25℃, Maniere et al. (2011)
InChI: 1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
InChIKey: CSWIKHNSBZVWNQ-UHFFFAOYSA-N
SMILES: CCOCCN(C(=O)CCl)C(=C(/C)C)\c1ccccc1
LogP: 1.208 · 1.208 (est)
EPAの化学物質情報: 2 · Acetamide, 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenyl-1-propen-1-yl)- (106700-29-2)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 3 件

Commission Regulation No 844/2012

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

06/41/EC, Reg. (EU) No 1136/2013, Reg. (EU) No 2018/1264, Reg. (EU) No 540/2011, Reg. (EU) No 84/2018

Hazard Classes and Categories · 3 件

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

毒性情報

RAIS Toxicity Values · 2 件

0.17

OPP

EPA Human Health Benchmarks for Pesticides · 5 件

Pethoxamid

0.17

1000

General Population

Human Health Benchmarks for Pesticides - 2021 Update

安全データ

wgk: 2
ridadr: UN 3077 9 / PGIII
risk_code: 22-43-50/53
hazard_code: Xn,N
safety_code: 24-37-46-60-61
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use Classification · 2 件

Environmental transformation -> Pesticides (parent, predecessor)

Herbicides

応用分野

使用Pethoxamid is a preemergent herbicide.

サプライヤー14 社

Syntechem Co.,Ltd[email protected]

上海毕楷科技有限公司18516304666

TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]

天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

補足説明

定義ChEBI: A monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide.