N'-(4-イソプロピルフェニル)-N,N-ジメチル尿素

トルカン · 1,1-ジメチル-3-[4-イソプロピルフェニル]尿素 · 1-(4-イソプロピルフェニル)-3,3-ジメチル尿素 · アレロン · 1,1-ジメチル-3-(p-イソプロピルフェニル)尿素 · N'-(4-イソプロピルフェニル)-N,N-ジメチル尿素 · 1,1-ジメチル-3-(4-イソプロピルフェニル)尿素 · イソプロツロン

https://huagongshe.com/ja/chemical/36679

識別子と物理属性

CAS No.	34123-59-6
分子式	C12H18N2O
平均分子量	206.28 g/mol
単同位体質量	206.1419132 g/mol
SMILES	CC(C)c1ccc(NC(=O)N(C)C)cc1
InChIKey	PUIYMUZLKQOUOZ-UHFFFAOYSA-N
PubChem CID	36679
ChEMBL	CHEMBL2251591
ChEBI	CHEBI:6049
EC No.	251-835-4
DTXSID	DTXSID1042077
現地名	N'-(4-イソプロピルフェニル)-N,N-ジメチル尿素

化学・物理的性質

XLogP	2.9
極性表面積	32.3
水素結合供与体数	1
水素結合受容体数	1
回転可能結合数	2
重原子数	15
形式電荷	0
複雑度	206
LogP（分配係数）	log Kow = 2.87
密度	1.2 at 20 °C1.0310 (rough estimate)
Color/Form	Colorless crystalsWhite crystals from benzene
溶解度	In water, 65 mg/L at 22 °CIn water, 70 mg/L at 20 °CIn methanol 75, dichloromethane 63, acetone 38, benzene 5, xylol 4, n-hexane approximately 0.2 (all in g/L at 20 °C)60mg/L(20℃)
引火点	100 °C (212 °F) - closed cup
Decomposition	When heated to decomposition it emits toxic vapors of /nitrogen oxides/.
融点	158 °CMP: 153-165 °C /Technical isoproturon/158°
蒸気圧	9.1X10-3 mPa /2.47X10-8 mm Hg/ at 25 °C
Stability/Shelf Life	Stable under recommended storage conditions.
Ionization Efficiency	Positive3.292.7Agilent XCTElectrospray ionizationformic acid (5.3nM)
Collision Cross Section	155.4 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID1042077]152.9 Å² [M+H]+ [CCS Type: DTIonization: APCI+152.1 Å² [M+H]+ [CCS Type: DTIonization: ESI+158.8 Å² [M+Na]+ [CCS Type: DT150.75 Å² [M+H]+ [CCS Type: TW]151.8 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated]158.37 Å² [M+Na]+151.9 Å² [M+H]+
Other Experimental Properties	Very stable to light, acids and alkalies. Hydrolytically cleaved by strong alkalies on heating.Hydroxyl radical reaction rate constant = 1.20X10-11 cu cm/molec-sec at 25 °C
沸点	345.15°C (rough estimate)
屈折率	1.4760 (estimate)
貯蔵条件	APPROX 4°C
外観・状態	Solid
pKa（酸解離定数）	15.06±0.70(Predicted)
色	White to Almost white
Merck	14,5218
BRN	2214033
ヘンリー定数	8.8×104 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
主な用途	農業洗浄剤化粧品環境食品および飲料パーソナルケア
InChI	1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
InChIKey	PUIYMUZLKQOUOZ-UHFFFAOYSA-N
SMILES	CC(C)c1ccc(NC(=O)N(C)C)cc1
LogP（分配係数）	2.870
CAS データベース	34123-59-6(CAS DataBase Reference)
NISTの化学物質情報	Urea, n,n-dimethyl-n'-[4-(1-methylethyl)phenyl]-(34123-59-6)
EPAの化学物質情報	Isoproturon (34123-59-6)

化学的特性

White Solid

安全性と法規制

GHS 分類	WarningH351: Suspected of causing cancer [Warning Carcinogenicity]H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P203, P260, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)
規制情報	Commission Regulation (EU) No 1141/201002/18/EC, 2010/77/EU, Reg (eu) 2015/408, Reg. (EU) 2015/1885, Reg. (EU) 2016/872, Reg. (EU) No 540/2011Isoproturon: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報	IMAP assessments - Urea, N,N-dimethyl-N'-[4-(1-methylethyl)phenyl]-: Human health tier I assessmentIMAP assessments - Urea, N,N-dimethyl-N'-[4-(1-methylethyl)phenyl]-: Environment tier I assessment
History and Incidents	On 27 January 1996, about 1 ton of isoproturon was released into the atmosphere due to an accident in a chemical plant located at Frankfurt-Griesheim, Germany. A nearby residential area was contaminated by up to 500 mg isoproturon/sq m. According to the published toxicological data and the contamination data, model calculations were performed demonstrating that the individual exposure remained below the LOEL. For better exposure and risk assessment urine biomonitoring was offered to the residents. HMEPMH, the main metabolite of isoproturon was detected in 12% (19/154) of the participants in the test, with a maximum value of 14.2 ug/L, i.e. the internal exposure remained even below ADI. Control tests demonstrated the decrease of the soil contamination after some weeks, and by June 1996 isoproturone was no longer detectable, neither in soil nor in vegetables.
Toxic Combustion Products	Special hazards arising from the substance or mixture: Carbon oxides, nitrogen oxides (NOx).
Hazard Classes and Categories	Acute Tox. 4 (16.7%)Carc. 2 (100%)STOT RE 2 (57.3%)Aquatic Acute 1 (100%)Aquatic Chronic 1 (100%)

用途

使用

Isoproturon may be used as a reference standard for the determination of isoproturon in crops using high performance liquid chromatography (HPLC) with fluorescence detection combined with UV decomposition and post-column derivatization.

一般的な説明

Isoproturon is a phenylurea herbicide used to control ryegrass, silky bentgrass, and broadleaf species in spring and winter wheat.