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Reaction mass of 2-{[3-(trimethoxysilyl)propyl]amino}ethanaminium chloride and 2-{benzyl[3-(trimethoxysilyl)propyl]amino}ethanaminium chloride and N-[2-(benzylamino)ethyl]-3-(trimethoxysilyl)propan-1-aminium chloride and N-[2-(dibenzylamino)ethyl]-3-(trimethoxysilyl)propan-1-aminium chloride and N-benzyl-2-{benzyl[3-(trimethoxysilyl)propyl]amino}ethanaminium chloride and N-benzyl-N-[2-(dibenzylamino)ethyl]-3-(trimethoxysilyl)propan-1-aminium chloride.
EC number: 700-961-2 | CAS number: -
Endpoint summary
Administrative data
Description of key information
Additional information
Physico-chemical Properties
When methanol is removed, reaction mass containing six benzylated amine silanes is a solid at standard temperature and pressure. No melting point could be determined, two glass transitions were observed at approximately -58 °C and between +34 and +42°C. No boiling temperature was determined but decomposition occurred over a temperature range of 30°C to 300°C. It has a measured density of 1.11 g/cm3 at 20°C and a measured vapour pressure of 20-26 Pa at 25°C.
The substance is classified as a flammable liquid on the basis of a measured flash point of 41.3 – 53.3°C. It is not pyrophoric or flammable in contact with water. It has a measured self-ignition temperature of 365°C, and is not explosive and not oxidising on the basis of chemical structure. It is not surface active. First and second pKa’s ofhave been reported for the amine groups of the six individual components (parent substance).
Table 1.3.1 First and second pKa’s for amine groups of the parent substance
|
Constituent |
pKa 1 |
pKa 2 |
1 |
2-{[3-(trimethoxysilyl)propyl]amino}ethanaminium chloride |
6.9 |
10.2 |
2 |
2-{benzyl[3-(trimethoxysilyl)propyl]amino}ethanaminium chloride |
6.1 |
9.4 |
3 |
N-[2-(benzylamino)ethyl]-3-(trimethoxysilyl)propan-1-aminium chloride |
6.4 |
9.8 |
4 |
N-benzyl-2-{benzyl[3-(trimethoxysilyl)propyl]amino}ethanaminium chloride |
5.6 |
8.8 |
5 |
N-[2-(dibenzylamino)ethyl]-3-(trimethoxysilyl)propan-1-aminium chloride |
5.2 |
9.3 |
6 |
N-benzyl-N-[2-(dibenzylamino)ethyl]-3-(trimethoxysilyl)propan-1-aminium chloride |
4.8 |
8.2 |
The substance reacts rapidly in contact with water (half-life < 16 minutes) to produce silanol hydrolysis products and methanol according to the following equation.
(CH3O)3SiCH2CH2CH2NRCH2CH2NR2.HCl+ 3H2O →
(HO)3SiCH2CH2CH2NRCH2CH2NR2.HCl + 3CH3OH
Where R = H or CH2C6H5independently
Therefore, requirements for testing of the water-based physicochemical properties for the substance and measurement of the surface tension are waived on the basis of instability in water. The properties of the hydrolysis products are assessed in instead.
The vapour pressure of the silanol hydrolysis productsare lower than those of the parent substances (20-26 Pa at 25°C).
The vapour pressure, water solubility and partition coefficient predictions of the silanol hydrolysis products are shown in table 1.3.2.
Table1.3.2 Vapour pressure, water solubility and partition coefficient predictions of silanol hydrolysis products
|
Constituent |
Vapour Pressure (Pa at 25°C) |
Water solubility (mg/l) |
Partition coefficient (n-octanol/water) |
1 |
2-{[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride |
2.1E-10 |
1.0E+06 |
-3.4 |
2 |
2-{benzyl[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride |
2.4E-13 |
1.0E+06 |
-1.4 |
3 |
N-[2-(benzylamino)ethyl]-3 -(trihydroxysilyl)propan-1-aminium chloride |
1.1E-13 |
2.3E+05 |
-1.2 |
4 |
N-benzyl-2-{benzyl[3 -(trihydroxysilyl)propyl]amino}ethanaminium chloride |
1.2E-15 |
3.7E+02 |
0.7 |
5 |
N-[2-(dibenzylamino)ethyl]-3 -(trihydroxysilyl)propan-1-aminium chloride |
1.1E-15 |
3.7E+02 |
0.7 |
6 |
N-benzyl-N-[2-(dibenzylamino)ethyl]-3-(trihydroxysilyl)propan-1 -aminium chloride |
3.9E-20 |
5.5E-01 |
2.6 |
The first dissociation constant (hydroxyl groups) of a structurally analogous silanetriol (phenylsilanetriol) has been reported to be around pKa10.
Methanol is miscible with water, has low log Kow(-0.82 to -0.64) and high vapour pressure (12790 Pa at 20°C) (OECD, 2004).
Silanetriols may undergo condensation reactions to give siloxane dimers, oligomers and polymers, according to the scheme:
RSi(OH)3 |
RSi(OH)2OSi(OH)2R |
RSi(OH)2O[Si(R)(OH)O]nSi(OH)2R |
(where R is an alkyl or aryl side-chain)
A highly cross-linked gel may form. The degree of condensation that will occur may vary with:
- Concentration of the silanol; the greater the initial concentration, the greater the degree of condensation. Significant condensation is not expected at concentrations less thanapproximately100 mg/l, but is dependent on specific conditions.
-pH; the condensation reaction may be either acid or base catalysed.
- Temperature
- Other species present
- Timescale
- The nature of the R group
- The number of Si-OH groups; silanetriols condense more rapidly than silanediols.
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