2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

26/5/2016-27/5/2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Justification for type of information:

Experimental test result performed using standard OECD test guidelines.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: refer below principle

Principles of method if other than guideline:

The water solubility determination of test item 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-1H-benzimidazolium chlorine (CAS No. 29556-33-0) was done as per the shake flask method.

GLP compliance:

no

Type of method:

other: Shake Flask method

Test material

Test material information

Constituent 1

Reference substance name:

2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride

EC Number:

249-694-9

EC Name:

2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride

Cas Number:

29556-33-0

Molecular formula:

C22H24N3O2.Cl

IUPAC Name:

2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-1,3-dimethyl-2,3-dihydro-1H-3,1-benzimidazol-1-ium chloride

Test material form:

solid: particulate/powder

Details on test material:

- Name of test material (as cited in study report): 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride
- Molecular formula: C22H24N3O2.Cl
- Molecular weight: 397.904 g/mol
- Smiles notation: c1([n+](c2c(n1C)cccc2)C)c1c(oc2c(c1)ccc(c2)N(CC)CC)=O.[ClH-]
- InChl: 1S/C22H24N3O2.ClH/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;/h7-14H,5-6H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid

Specific details on test material used for the study:

- Name of test material (as cited in study report): 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride
- Molecular formula (if other than submission substance): C22H24N3O2.Cl
- Molecular weight (if other than submission substance): 347.4159
- Smiles notation (if other than submission substance): c1(c2c(oc3c(c2)ccc(N(CC)CC)c3)=O)nc2ccccc2n1C
- InChl (if other than submission substance): 1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
- Substance type: Organic
- Physical state: Solid

Results and discussion

Water solubility

Key result

Water solubility:

44 850 mg/L

Conc. based on:

test mat.

Temp.:

31.5 °C

pH:

6.72

Remarks on result:

other: (44.85 g/L)

Remarks:

by shake flask method

Any other information on results incl. tables

TEST DESCRIPTION AND RESULT

Quantity of the required for formation of saturated solution test item (g)	Volume of water taken (mL)	Temperature at which the testing performed (°C)	Procedures undertaken		Water solubility Value / Range (in g/L)	pH of test solution
2.011 g	20 ml	31.5°C	Mechanical Stirring	01 hr	44.85 g/L	6.72
			Membrane filtration	Yes performed
			Air Drying	overnight

               

Applicant's summary and conclusion

Conclusions:

The water solubility value was found to be 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-1H-benzimidazolium chlorine (CAS No. 29556-33-0) was found to be 44.85 g/L at 31 .5°C .

Executive summary:

The water solubility determination of test item 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-1H-benzimidazolium chlorine (CAS No. 29556-33-0) was done gravimetrically as per the shake flask method using membrane filtration followed by air drying.The water solubility was found to be 44850 mg/L (44.85 g/L) at 31.5 °C.

This value indicate that the test substance 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-1H-benzimidazolium chlorine (CAS No. 29556-33-0) is soluble in water.