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Reaction mass of lithium sodium hydrogen 4-amino-6-({5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl}diazenyl)-5-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate and lithium sodium hydrogen 4-amino-6-({5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl}diazenyl)-5-hydroxy-3-{[4-(vinylsulfonyl)phenyl]diazenyl}naphthalene-2,7-disulfonate
EC number: 941-533-7 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Data estimated by MPBPWIN v 1.43 (EPIWEB v 4.1) followed by calculation to determine weighted mean. MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point (as entered by the user) or the estimated boiling point from the adapted Stein and Brown method. The program then reports the VP estimate from all three methods and also reports a "suggested" VP, based on the modified Grain method or the average of the first two methods.
- Justification for type of information:
- See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The vapour pressure was estimated by three separate methods of the MPBPWIN v 1.43 program and then a suggested vapour pressure is reported by the program based on the type of substance.
- Key result
- Temp.:
- ca. 25 °C
- Vapour pressure:
- 0 mm Hg
- Conclusions:
- The estimated vapour pressure of the test substance using MPBPWIN v1.43 program was 2.81E-50 mm Hg (3.74E-48 Pa) at 25°C.
- Executive summary:
The vapour pressure of the test substance was estimated by MPBPWIN v 1.43 (EPIWEB v 4.1) followed by calculation to determine weighted mean. MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method and then selects a suggested vapour pressure based on the results. The estimated vapor pressure of the test substance using MPBPWIN v1.43 program was 2.81E-50 mm Hg (3.74E-48 Pa) at 25°C (US EPA, 2016).
Reference
Experimental Database Structure Match: no data
SMILES : O=S(=O)(c3ccc(cc3)N=Nc4c(c2c(cc4S(=O)(=O)O([Na]))cc(c(c2O)N=Nc5c(ccc(
c5)Nc1c(c(nc(n1)F)F)CL)S(=O)(=O)O([Li]))S(=O)(=O)O)N)CCOS(=O)(=O)O
CHEM : 2,7-Naphthalenedisulfonic acid, 4-amino-6-[[5-[(5-chloro-2,6-difluoro
-4-pyrimidinyl)amino]-2-sulfophenyl]azo]-5-hydrox
MOL FOR: C28 H19 CL1 F2 N8 O16 S5 Na1 Li1
MOL WT : 987.19
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 1509.23 deg C (Adapted Stein and Brown Method)
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 349.84 deg C (Gold and Ogle Method)
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)
Selected MP: 349.84 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 1509.23 deg C (estimated))
(Using MP: 349.84 deg C (estimated))
VP: 0 mm Hg (Antoine Method)
: 0 Pa (Antoine Method)
VP: 2.81E-050 mm Hg (Modified Grain Method)
: 0 Pa (Modified Grain Method)
VP: 5.56E-040 mm Hg (Mackay Method)
: 7.42E-038 Pa (Mackay Method)
Selected VP: 0 mm Hg (Modified Grain Method)
: 0 Pa (Modified Grain Method)
Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)
: 0 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH2- | 24.22 | 48.44
Group | 2 | -OH (alcohol) | 106.27 | 212.54
Group | 1 | -OH (phenol) | 70.48 | 70.48
Group | 3 | -O- (nonring) | 25.16 | 75.48
Group | 1 | >NH (nonring) | 45.28 | 45.28
Group | 4 | -N= (nonring) | 31.32 | 125.28
Group | 9 | CH (aromatic) | 28.53 | 256.77
Group | 15 | -C (aromatic) | 30.76 | 461.40
Group | 2 | C (3a aromatic) | 45.46 | 90.92
Group | 1 | -NH2 (to arom) | 86.63 | 86.63
Group | 2 | N (aromatic) | 39.88 | 79.76
Group | 2 | -F (to aromat) | -7.81 | -15.62
Group | 1 | -Cl (to aromat) | 36.79 | 36.79
Group | 5 | >S(=O)(=O) | 171.58 | 857.90
Group | 1 | Metal (Na,K,Li) | 500.00 | 500.00
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 3130.23
RESULT- corr | BOILING POINT in deg Kelvin | 1782.39
| BOILING POINT in deg C | 1509.23
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -OH (alcohol) | 44.45 | 88.90
Group | 1 | -OH (phenol) | 82.83 | 82.83
Group | 3 | -O- (nonring) | 22.23 | 66.69
Group | 1 | >NH (nonring) | 52.66 | 52.66
Group | 4 | -N= (nonring) | 0.00 | 0.00
Group | 9 | CH (aromatic) | 8.13 | 73.17
Group | 15 | -C (aromatic) | 37.02 | 555.30
Group | 2 | C (3a aromatic) | 37.02 | 74.04
Group | 1 | -NH2 (to arom) | 66.89 | 66.89
Group | 2 | N (aromatic) | 68.40 | 136.80
Group | 2 | -F (to aromat) | -15.78 | -31.56
Group | 1 | -Cl (to aromat) | 13.55 | 13.55
Group | 5 | >S(=O)(=O) | 150.00 | 750.00
Group | 1 | Metal (Na,K,Li) | 350.00 | 350.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 2424.31
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C | 349.84
-------------------------------------------------------
Description of key information
The vapour pressure was estimated using MPBPWIN v 1.43 (EPIWEB v 4.1) followed by calculation to determine weighted mean (US EPA, 2016).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
The estimated vapour pressure is 3.7E-48 Pa. Therefore, instead of this value, a value of 1E-6 Pa was considered for CSA since this value is just outside the applicability domain of Chesar tool.
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