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[ CAS No. 1120-02-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1120-02-1
Chemical Structure| 1120-02-1
Structure of 1120-02-1 * Storage: {[proInfo.prStorage]}

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Rayanne?M.?A.?Viegas ; Marlon?L.?Melo ; Luciano?C.?Brand?o?Lima , et al. DOI:

Abstract: Organoclays have been used as efficient adsorbents for pharmaceutical pollutants present in waters. (CBZ) is one of the drugs most frequently found in water bodies. In this study, four organoclays were prepared by modifying bentonite with the cationic (HDTMA) and . The synthesized materials were characterized by XRD, CHN, FTIR, TG, BET and SEM analyses, confirming organophilization. The were interspersed in different arrangements in the interlayer space. sorption was investigated through batch equilibrium experiments, under variation of the pH, contact time, dosage of adsorbent, and initial drug concentration. Changes in pH showed no adsorption influence. sorption by the organoclays followed a pseudo-second-order kinetics. The best sorption performance was obtained for the BCN1-HDTMA100 clay, with a capacity of 34.34?±?1.41 mg g?1, about ten times greater than the unmodified bentonite under the same conditions. This may be attributed to the higher surfactant content. The adsorption isotherm at 25 oC showed linear behavior. Toxicity tests of the organoclays and corresponding medium in presence of were carried out. This is a novelty report. Most of the organoclays had no toxicity against Artemia salina. The toxicity of the medium after adsorptive treatment was eliminated. Organoclay-CBZ hybrids were also characterized after adsorption. FTIR and TG analyzes confirmed the incorporation of the drug. Hydrophobic interaction was the dominant contribution evaluated to the adsorption of . The results demonstrated that organoclays can be a promising alternative adsorbent for the removal of pharmaceutical pollutants in water remediation.

Keywords: Emerging contaminants ; Pharmaceutical pollutants ; Water treatment ; Modifed bentonite ; Cationic surfactant

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Marlon Lima de Melo ;

Abstract: The removal of emerging contaminants from wastewater, surface water or groundwater has been a matter of interest to the scientific community. Among them, carbamazepine (CBZ) has been frequently found in waters around the world. Bentonite clays modified with cationic surfactants, HDTMA and ODTMA, were synthesized through the ion exchange process and identified by CHN elemental analysis, XRD, SEM and BET. For the analysis of the effects from the use of surfactants of different carbon chain lengths and the factors that may influence the sorption capacity of CBZ, the influence of pH, sorbent dosage, contact time and initial concentration of the drug solution was analyzed. In addition, an analysis of the toxicity of the material was also carried out. The characterization of the synthesized organophilic clays showed the effective formation of the desired solids. As for the extraction of CBZ, they presented approximately 70% of drug removal, much higher than natural clay, which removed around 4%. In sorption kinetics, the experimental curves fit well to the pseudo-second order model and the isotherms fit better to the linear model. The materials under study did not show toxicity in the analyzed concentrations for the organisms tested. The organophilic clays presented promising results, demonstrating their scientific and technological potential in the treatment of water contaminated by drugs.

Keywords: Drugs ; bentonite ; sorption ; water treatment ; emerging contaminants.

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Product Details of [ 1120-02-1 ]

CAS No. :1120-02-1 MDL No. :MFCD00043171
Formula : C21H46BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :SZEMGTQCPRNXEG-UHFFFAOYSA-M
M.W : 392.50 Pubchem ID :70708
Synonyms :
Chemical Name :N,N,N-Trimethyloctadecan-1-aminium bromide

Calculated chemistry of [ 1120-02-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 17
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.36
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.73
Log Po/w (XLOGP3) : 4.28
Log Po/w (WLOGP) : 3.96
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 6.92
Consensus Log Po/w : 3.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0557 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -3.99
Solubility : 0.0399 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -8.35
Solubility : 0.00000176 mg/ml ; 0.0000000045 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.8

Safety of [ 1120-02-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1120-02-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1120-02-1 ]
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