Grundinformationen
- Standard-SMILES
CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1- InChIKey
RYAUSSKQMZRMAI-ALOPSCKCSA-N- Summenformel
- C20H33NO
- Durchschnittliche Molmasse
- 303,5 g/mol
- Monoisotopische Masse
- 303,25621468
Überblick
(2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine is an alkylbenzene.
Namen und Bezeichner
- Bevorzugter Name
- Fenpropimorph
- IUPAC
- (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
- Lokaler Name
- Fenpropimorph
- Englischer Name
- Fenpropimorph
- Summenformel
- C20H33NO
- Molmasse
- 303.48
Namen und Synonyme
Fenpropimorph67564-91-4FenpropimorpheMistralCorbelForbel 750FunbasBAS 42100FMildofixMistral T(+-)-cis-4-(3-(4-tert-Butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholinecis-2,6-Dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine
Weitere Namen anzeigen
fenpropimorfCorbel[R]Mistral[R]Einecs 266-719-9cis-fenpropimorphAllethrin Impurity 8Fenpropimorph cis-formFenpropimorph Standard
4548UM725Fcis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholineRo 14-3169/000BAS-42100FBAS 421FMorpholine, 2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-, cis-RO-14-3169/000Morpholine, 4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethyl-, (2R,6S)-rel-
Datenbank-Bezeichner
- CAS
67564-91-4- PubChem CID
- 93365
- DTXSID
DTXSID4034601- ChEMBL
CHEMBL372700- ChEBI
CHEBI:143732- UNII
- 4548UM725F
- EC Number
- 266-719-9
- Nikkaji
- J310.265C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,2
- Polarare Oberfläche (TPSA)
- 12,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 317
Experimentelle und physikochemische Eigenschaften
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Environmental transformation -> Pesticides (parent, predecessor)
Fungicides
Pesticide
Pesticide (Fenpropimorph) -> USDA PDB
LogP4.93
Human DrugsPharmaceuticals
Ionization Efficiency
Positive
4.6
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Dissociation Constants7.34
Collision Cross Section
173.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4034601]
174.7 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
175.62 Ų [M+H]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 25 °C · 25°C
- Siedepunkt
- 444.4 °C · 444.4°C (rough estimate)
- Dichte
- 0.9804 · 0.9804 (rough estimate)
- Dampfdruck
- 0.004 Pa · 0.004Pa at 20℃
- Brechungsindex
- 1.5614 · 1.5614 (estimate)
- Flammpunkt
- 100 °C · >100 °C
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 15 mg/ml,DMSO: · DMF: 15 mg/ml,DMSO: 5 mg/ml,Ethanol: 15 mg/ml,Ethanol:PBS (pH 7.2)(1:2): 0.3 mg/ml
- Aggregatzustand
- A neat oil
- pka
- 7.34 · 7.34±0.10(Predicted)
- Wasserlöslichkeit
- 4.32 mg/L · 4.32mg/L at 20℃
- Merck
- 13 · 13,4021
- Henry's Law Constant
- 6.2 · 6.2×100 mol/(m3Pa) at 25℃, Mackay et al. (2006)
- Major Application
- agriculturecleaning productscosmeticsenvironmentalfood and beveragespersonal care
- InChI
- 1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
- InChIKey
- RYAUSSKQMZRMAI-UHFFFAOYSA-N
- SMILES
- CC(CN1CC(C)OC(C)C1)Cc2ccc(cc2)C(C)(C)C
- LogP
- 4.93 · 4.930
- EPA chemische Informationen
- Fenpropimorph (67564-91-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P273, P280, P301+P317, P302+P352, P318, P321, P330, P332+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P273, P280, P301+P317, P302+P352, P318, P321, P330, P332+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
Commission Regulation (EC) No 1490/2002
Fenpropimorph is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
2008/107, Reg. (EU) 2022/801, Reg. (EU) No 540/2011
REACH registered substance: cis-4-[3-(p-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine (EC: 266-719-9)
Fenpropimorph: HSNO Approval: HSR003169 Approved with controls
Hazard Classes and Categories
Acute Tox. 4 (100%)
Reproductive toxicity - category 2
Repr. 2
Toxikologische Informationen
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
RAIS Toxicity Values
0.15
OPP
0.032
OPP
EPA Human Health Benchmarks for Pesticides
Fenpropimorph
0.15
4200
Females 13-49 yrs
0.032
190
Sicherheitsdaten
- wgk
- WGK 3
- ridadr
- UN 3082
- hs_code
- 29349990
- RTECS-Nr.
- QE1940000
- risk_code
- 22-38-51/53-63
- hazard_code
- Xn;N,N,Xn
- safety_code
- 36/37-46-61
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 2Repr. 2Skin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.
Verwendung und Herstellung
Use Classification
Pharmaceuticals
Fungicides
Environmental transformation -> Pesticides (parent, predecessor)
Anwendungen
VerwendenSystemic fungicide for control of powdery mildew, rust in cereal crops.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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