N,N-dimethyl-3-(trimethoxysilyl)propylamine

Flash point

Administrative data

Endpoint:

flash point of flammable liquids

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

SOFTWARE
ACD/Percepta

2. MODEL (incl. version number)
ACD/Labs Release 2016.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : [Si](OC)(OC)(OC)CCCN(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Calculating Flash Point

The flash point of a substance is commonly defined as the minimum temperature at which it emits sufficient vapor to form an ignitable mixture. An "ignitable mixture" is in turn defined as a fuel-air mixture within the explosive range (i.e., with a gaseous fuel concentration in air between the lower and upper flammability limits of the fuel) that is capable of propagating flame away from a source of ignition.

Although flash points are normally associated with flammable or combustible liquids, they are also useful for characterizing solids that sublime, as they indicate the relative ease with which substances can be ignited at a given temperature. Typical measured values range from –36°F (–38°C) for acetaldehyde to 450°F (232°C) for diisooctyl phthalate. Note that these are closed-cup flashed points that are measured by ACD/Boiling Point.

The general principle of boiling point and flash point calculation is as follows:
1. Structure input.
2. Program finds all compounds which are maximally similar to this structure in an internal database with compounds having experimental boiling point (BP) and flash point (FP) values.
3. Program builds single and multiple regression equations FP vs BP, BP2, √BP, and MV (Molar Volume).
4. Program calculates boiling point for drawn structure.
5. Program calculates flash point for drawn compound using regression equation obtained in point 3.

Note: The program has few different levels of similarity determination. If there are not enough similar compounds for a drawn structure, then we use a pre-obtained equation:

FP(F) = 1.0886·BP(K) – 348.3436

References

Warren J. Lyman, William F. Reehl, David H. Rosenblatt. Handbook of Chemical Property Estimation Methods.

Data source

Reference

Title:

ACD/Labs Release 2016.2

Year:

2016

Bibliographic source:

ACD/Percepta Boiling Point/Vapor Pressure Module Report

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Test material

Test material information

Constituent 1

Reference substance name:

N,N-dimethyl-3-(trimethoxysilyl)propylamine

EC Number:

219-786-3

EC Name:

N,N-dimethyl-3-(trimethoxysilyl)propylamine

Cas Number:

2530-86-1

Molecular formula:

C8H21NO3Si

IUPAC Name:

dimethyl[3-(trimethoxysilyl)propyl]amine

Specific details on test material used for the study:

SMILES : [Si](OC)(OC)(OC)CCCN(C)C

Results and discussion

Flash point

Key result

Flash point:

67.46 °C

Atm. press.:

760 Torr

Remarks on result:

other:

Remarks:

QSAR predicted value

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

ACD/Percepta - Boiling point/Vapour pressure predicted that N,N-Dimethyl-3-(trimethoxysilyl)propylamine has a flash point = 67.46°C

due to the calculated flash point of 67.46°C and the calculated boiling point of 106°C and 187.9°C, there is no flammability expected.