몰리네이트

몰리네이트 · 몰린산 · 1H-아제핀-1-카르보티오산 헥사하이드로-S-에틸에스테르 · G 10 · BUD31 · Yalan · Yulan · Felan

https://huagongshe.com/ko/chemical/16653

식별자 및 물리적 특성

CAS No.	2212-67-1
분자식	C9H17NOS
평균 분자량	187.3 g/mol
단동위원소 질량	187.10308516 g/mol
SMILES	CCSC(=O)N1CCCCCC1
InChIKey	DEDOPGXGGQYYMW-UHFFFAOYSA-N
PubChem CID	16653
ChEMBL	CHEMBL1865916
ChEBI	CHEBI:6964
EC No.	218-661-0
DTXSID	DTXSID6024206
현지명	몰리네이트

화학 및 물리적 성질

XLogP	3.2
극성 표면적	45.6
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	12
형식 전하	0
복잡도	141
농약	Pesticide -> EPA IRISHerbicidesActive substance -> EU Pesticides database: Not approvedPesticides -> Herbicides, ThiocarbamatePesticide (Molinate) -> USDA PDB
LogP(분배 계수)	log Kow = 3.212.49
냄새	Aromatic
밀도	1.063 g/ml @ 20 °C
Color/Form	Clear liquidAmber liquid
용해도	Miscible with acetone, ethanol, kerosene, 4-methylpentan-2-one, xyleneIn water, 970 mg/l @ 25 °C클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
Corrosivity	Noncorrosive
인화점	139 °C (OC)100 °C
Endocrine Disruptors	Potential endocrine disrupting compound
끓는 점	136.5 °C @ 10 mm Hg202°C (10 mmHg)
Decomposition	When heated to decomposition it emits very toxic fumes of /nitrogen oxides and sulfur oxides/.
증기압	0.0056 [mmHg]5.6X10-3 mm Hg @ 25 °C
녹는점	<25 °C
굴절률	1.5250 (estimate)
저장 조건	0-6°C
pKa(산도 계수)	-1.22±0.20(Predicted)
물리적 상태	액체
색상	호박색
용해도	0.08g/100mL
BRN	1239196
헨리 상수	7.7×100 mol/(m3Pa) at 25℃, Watanabe (1993)
주요 응용	농업청소용품화장품환경음식 및 음료개인 위생 관리
InChI	1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey	DEDOPGXGGQYYMW-UHFFFAOYSA-N
SMILES	CCSC(=O)N1CCCCCC1
LogP(분배 계수)	3.210
NIST	Molinate(2212-67-1)
EPA	Molinate (2212-67-1)

안전 및 규제

GHS 분류	WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)H302+H332 (36.7%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oralacute toxicity, inhalation]
규제 정보	Hazard Traits - CarcinogenicityDevelopmental ToxicityReproductive ToxicityRegulation (EC) No 1107/2009 (amended)03/81/EC, Reg. (EU) No 2015/408, Reg. (EU) 2022/801, Reg. (EU) No 540/2011The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
기타 안전 정보	IMAP assessments - 1H-Azepine-1-carbothioic acid, hexahydro-, S-ethyl ester: Human health tier I assessment
운송 라벨(DOT)	Poison
화재 위험	Excerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
화재 가능성	FIRE POINT= 143 °C.
건강 유해성	Excerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
유해성 요약	A skin and eye irritant[HSDB] High-dose animal studies: Reproductive toxicity at 4 mg/kg/dayIncreased thyroid weights at 45 mg/kg/day in 13-week feeding study of dogsMay cause skin sensitization[eChemPortal: ESIS] May cause irritationTargets the thyroid[MSDSonline] See Diallate and Thiobencarb.
반응성 그룹	Thiocarbamate Esters and Salts/Dithiocarbamate Esters and Salts
FIFRA 요건	Tolerances are established for negligible residues of the herbicide S-ethyl hexahydro-1H-azepine-1-carbothioate in or on the raw agcultural commodities rice and rice straw.As the federal pesticide law FIFRA directs, EPA is conducting a comprehensive review of older pesticides to consider their health and environmental effects and make decisions about their future use. Under this pesticide reregistration program, EPA examines health and safety data for pesticide active ingredients initially registered before November 1, 1984, and determines whether they are eligible for reregistration. In addition, all pesticides must meet the new safety standard of the Food Quality Protection Act of 1996. Pesticides for which EPA had not issued Registration Standards prior to the effective date of FIFRA, as amended in 1988, were divided into three lists based upon their potential for human exposure and other factors, with List B containing pesticides of greater concern and List D pesticides of less concern. Molinate is found on List B. Case No: 2435

용도

Selective herbicide used to control the germination of annual grasses and broadleaved weeds in rice crops.

일반 설명

Clear liquid with aromatic odor. Non corrosive. Used as an herbicide.