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1-메틸에틸 3,4-다이에톡시페닐카바메이트

Diethofencarb

HCID 91742
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
87130-20-9
표준 SMILES
CCOc1ccc(NC(=O)OC(C)C)cc1OCC
InChIKey
LNJNFVJKDJYTEU-UHFFFAOYSA-N
분자식
C14H21NO4
평균 분자량
267.32 g/mol
단동위원소 질량
267.14705815

개요

Diethofencarb is a carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has a role as an antifungal agrochemical. It is a carbamate ester, an aromatic ether and a carbanilate fungicide. It is functionally related to an aniline.

이름 및 식별자

우선 이름
Diethofencarb
IUPAC
propan-2-yl N-(3,4-diethoxyphenyl)carbamate
현지명
1-메틸에틸 3,4-다이에톡시페닐카바메이트
영어명
Diethofencarb
분자식
C14H21NO4
분자량
267.32

이름 및 동의어

Diethofencarb87130-20-9Isopropyl 3,4-diethoxycarbanilatePowmyl WPpropan-2-yl N-(3,4-diethoxyphenyl)carbamateDTXSID5037527Isopropyl N-(3,4-diethoxyphenyl)carbamate1-Methylethyl (3,4-diethoxyphenyl)carbamateIsopropyl 3,4-diethoxyphenylcarbamate421BLT77U4CHEBI:4520DTXCID3017527
이름 더 보기
1-메틸에틸3,4-다이에톡시페닐카바메이트1-메틸에틸 3,4-다이에톡시페닐카바메이트s-165s-1605s32165powmylwpBiethofencarbDegarelix Impurity 11Diethofencarb PESTANAL
1-methylethyl N-(3,4-diethoxyphenyl)carbamateCarbamic acid, (3,4-diethoxyphenyl)-, 1-methylethyl esterisopropyl-3,4-diethoxycarbanilateRefChem:586957powmilDiethofenacarbDiethofencarb [ISO]Isopropyl (3,4-diethoxyphenyl)carbamate

데이터베이스 식별자

CAS
87130-20-9
PubChem CID
91742

물성

구조 계산 물성

XLogP
2.8
극성 표면적
56.8 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
7
무거운 원자 수
19
형식 전하
0
복잡도
270

실험 및 물리화학적 성질

Pesticides · 5건

Fungicides

Active substance -> EU Pesticides database: Not approved

Fungicides

Environmental transformation -> Pesticides (parent, predecessor)

Pesticide (Diethofencarb) -> USDA PDB

LogP2.82
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section171.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5037527]

물리화학적 성질

녹는점
101.3 ° · 101.3°
끓는 점
325.9 · 325.9±32.0 °C(Predicted)
밀도
1.098 · 1.098±0.06 g/cm3(Predicted)
증기압
8.4 x · 8.4 x 10-3 Pa (20 °C)
저장 조건
2 · 2-8°C
용해도
클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
수용성
26.6 mg · 26.6mg l-1(20°C)
산도 계수 (pKa)
12.75 · 12.75±0.70(Predicted)
색상
옅은 핑크에서 라이트 핑크까지

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Warning

H319 (97%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

유해성 정보

Regulatory Information · 3건

Commission Regulation (EC) No 1490/2002

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

2011/26/EU, Reg. (EU) 2022/801, Reg. (EU) No 540/2011

Hazard Classes and Categories · 2건

Eye Irrit. 2 (97%)

Eye Irrit. 2 (100%)

독성 정보

Treatment · 1건

If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally.

Health Effects · 1건

화학 및 산업

약리 정보

Metabolism/MetabolitesThe carbamates are hydrolyzed enzymatically by the liver; degradation products are excreted by the kidneys and the liver. (L793)

용도 및 제조

UsesDiethofencarb is widely used as an insecticide or pesticide in homes, gardens and agricultural applications. It is a synthetic compound.
Use Classification · 2건

Fungicides

Environmental transformation -> Pesticides (parent, predecessor)

응용 분야 · 1건

용도Diethofencarb is a systemic carbamate fungicide with both protective and curative activities used for the control especially of benzimidazole-resistant strains of fungi, including Botrytis spp., Cercosporu spp. and Venturia spp. It is almost ineffective against benzimidazole- susceptible strains. It is used on vines, cucurbits, tomatoes, citrus, vegetables and other crops.

상·하류 제품 정보

하류 제품

DIETHOFENCARB

공급사73 곳

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
山东泰诚生物科技有限公司18769832557 18769832557 · [email protected]
湖北科麦迪化工有限公司18372743325 · [email protected]

관련 반응

3건
반응 기록 만들기
HRID 365116 반응식
HRID 365116생성물로uspto-grants-1986_08
HRID 365118 반응식
HRID 365118반응물로uspto-grants-1986_08
HRID 806194 반응식
HRID 806194반응물로Test data from https://doi.org/10.1039/C8SC04228D

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
DTXSID
DTXSID5037527
ChEMBL
CHEMBL1079613、CHEMBL1880404
ChEBI
CHEBI:4520
UNII
421BLT77U4
EC Number
403-870-3、617-968-0
Nikkaji
J135.062E
Henry's Law Constant
1.2 · 1.2×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
주요 응용
농업환경
InChI
InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)
InChIKey
LNJNFVJKDJYTEU-UHFFFAOYSA-N
SMILES
C(OC(C)C)(=O)NC1=CC=C(OCC)C(OCC)=C1
LogP
2.91 · 2.910
EPA
Carbamic acid, N-(3,4-diethoxyphenyl)-, 1-methylethyl ester (87130-20-9)

Acute exposure to cholinesterase inhibitors can cause a cholinergic crisis characterized by severe nausea/vomiting, salivation, sweating, bradycardia, hypotension, collapse, and convulsions. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. Accumulation of ACh at motor nerves causes overstimulation of nicotinic expression at the neuromuscular junction. When this occurs symptoms such as muscle weakness, fatigue, muscle cramps, fasciculation, and paralysis can be seen. When there is an accumulation of ACh at autonomic ganglia this causes overstimulation of nicotinic expression in the sympathetic system. Symptoms associated with this are hypertension, and hypoglycemia. Overstimulation of nicotinic acetylcholine receptors in the central nervous system, due to accumulation of ACh, results in anxiety, headache, convulsions, ataxia, depression of respiration and circulation, tremor, general weakness, and potentially coma. When there is expression of muscarinic overstimulation due to excess acetylcholine at muscarinic acetylcholine receptors symptoms of visual disturbances, tightness in chest, wheezing due to bronchoconstriction, increased bronchial secretions, increased salivation, lacrimation, sweating, peristalsis, and urination can occur. Chronically high (>10 years) exposure leads to neuropsychological consequences including disturbances in perception and visuo-motor processing (A15321).

Exposure RoutesInhalation (L793) ; oral (L793); dermal (L793)
Toxicity Summary · 1건

Diethofencarb is a cholinesterase or acetylcholinesterase (AChE) inhibitor. Carbamates form unstable complexes with chlolinesterases by carbamoylation of the active sites of the enzymes. This inhibition is reversible. A cholinesterase inhibitor suppresses the action of acetylcholine esterase. Because of its essential function, chemicals that interfere with the action of acetylcholine esterase are potent neurotoxins, causing excessive salivation and eye-watering in low doses. Headache, salivation, nausea, vomiting, abdominal pain and diarrhea are often prominent at higher levels of exposure. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. The result of acetylcholine esterase inhibition is that acetylcholine builds up and continues to act so that any nerve impulses are continually transmitted and muscle contractions do not stop.

Signs and Symptoms · 1건

As with organophosphates, the signs and symptoms are based on excessive cholinergic stimulation. Unlike organophosphate poisoning, carbamate poisonings tend to be of shorter duration because the inhibition of nervous tissue acetylcholinesterase is reversible, and carbamates are more rapidly metabolized. Muscle weakness, dizziness, sweating and slight body discomfort are commonly reported early symptoms. Headache, salivation, nausea, vomiting, abdominal pain and diarrhea are often prominent at higher levels of exposure. Contraction of the pupils with blurred vision, incoordination, muscle twitching and slurred speech have been reported. (L795)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
RAIS Toxicity Values · 2건

0.5

OPP

EPA Human Health Benchmarks for Pesticides · 5건

Diethofencarb

0.5

3000

General Population

Human Health Benchmarks for Pesticides - 2021 Update

안전 데이터

wgk
2
rtecs
EZ4215700
독성
LD50 in male and female rats (mg/kg): >5000, >5000 orally; >5000, >5000 dermally; LC50 (48 hrs) in carp: 13.5 mg/l; (3 hrs) in Daphnia pulex: >10 mg/l (Fujimura, review)
risk_code
36
hazard_code
Xi
safety_code
26
기존화학 물질
97-3-376
Hazard Classifications
Eye Irrit. 2
스토리지 클래스
11 - Combustible Solids
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추가 설명

정의ChEBI: A carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp.