Pethoxamid

HCID 6450826

기본 정보

CAS: 106700-29-2
표준 SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1
InChIKey: CSWIKHNSBZVWNQ-UHFFFAOYSA-N
분자식: C16H22ClNO2
평균 분자량: 295.8 g/mol
단동위원소 질량: 295.13390662

개요

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.

이름 및 식별자

우선 이름: Pethoxamid
IUPAC: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
영어명: PETHOXAMID
분자식: C16H22ClNO2
분자량: 295.8

이름 및 동의어

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)-

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 7
무거운 원자 수: 20
형식 전하: 0
복잡도: 331

실험 및 물리화학적 성질

Pesticides · 4건

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Approved

Herbicides

Environmental transformation -> Pesticides (parent, predecessor)

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

끓는 점: 145 · 145-146 °C(Press: 0.17 Torr)
밀도: 1.09 · 1.090±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (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: 2 · Acetamide, 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenyl-1-propen-1-yl)- (106700-29-2)

안전 및 규제

GHS 분류

GHS Classification · 6건

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)

유해성 정보

Regulatory Information · 3건

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 · 3건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

독성 정보

RAIS Toxicity Values · 2건

0.17

OPP

EPA Human Health Benchmarks for Pesticides · 5건

Pethoxamid

0.17

1000

General Population

Human Health Benchmarks for Pesticides - 2021 Update

안전 데이터

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
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use Classification · 2건

Environmental transformation -> Pesticides (parent, predecessor)

Herbicides

응용 분야

용도Pethoxamid is a preemergent herbicide.

공급사14 곳

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]

추가 설명

정의ChEBI: 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.