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EC number: 253-733-5 | CAS number: 37971-36-1
pH
Administrative data
- Endpoint:
- pH
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2008-11-10 to 2008-12-19
- Reliability:
- 1 (reliable without restriction)
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- viscosity
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2008-11-10 to 2008-12-19
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods
- Qualifier:
- according to guideline
- Guideline:
- OECD Test Guideline 114 (Viscosity of Liquids)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: DIN 53019
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- rotational viscometer (dynamic)
- Key result
- Temp.:
- 20°C
- Parameter:
- dynamic viscosity (in mPa s)
- Value:
- 0.016
- Temp.:
- 40°C
- Parameter:
- dynamic viscosity (in mPa s)
- Value:
- 0.009
- Temp.:
- 20°C
- Parameter:
- other: m2/s
- Value:
- 0
- Remarks on result:
- other: The correct value of the kinematic viscosity at 20°C is 1.28 exp.-05 m2/s.
- Conclusions:
- The determination of the dynamic viscosity was performed according to DIN 53019 (German industry norm) and OECD 114 using a rotary viscosimeter at 20°C and 40°C. The kinematic viscosity was calculated with the dynamic viscosity and the density at test temperature. The following results were obtained:
Dynamic viscosity at 20 °C: 1.63 E-02 Pa · s
Dynamic viscosity at 40 °C: 8.6 E-03 Pa · s
Kinematic viscosity at 20 °C: 1.28 E-05 m2/s
Kinematic viscosity at 40 °C: 6.8 E-06 m2/s - Executive summary:
The determination of the dynamic viscosity was performed according to DIN 53019 (German industry norm) and OECD 114 using a rotary viscosimeter at 20°C and 40°C. The kinematic viscosity was calculated with the dynamic viscosity and the density at test temperature. The following results were obtained for the 50.4% aqueous solution of2-phosphonobutane-1,2,4-tricarboxylic acid:
Dynamic viscosity at 20 °C: 1.63 E-02 Pa · s
Dynamic viscosity at 40 °C: 8.6 E-03 Pa · s
Kinematic viscosity at 20 °C: 1.28 E-05 m2/s
Kinematic viscosity at 40 °C: 6.8 E-06 m2/s
The kinematic viscosity at 40°C is 6.8 exp.-06 m2/s. An entry of this value was not possible (max. 5 decimal places are allowed and "exp. writing" is not possible.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No experimental determination but calculation of pKa.
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- >= 8.09 - <= 9.09
- Temp.:
- 20 °C
- Remarks on result:
- other: pKa (HL/H+L)
- No.:
- #2
- pKa:
- >= 4.85 - <= 5.04
- Temp.:
- 20 °C
- Remarks on result:
- other: pKa (H2L/H+HL)
- No.:
- #3
- pKa:
- >= 4.34 - <= 4.54
- Temp.:
- 20 °C
- Remarks on result:
- other: pKa (H3L/H+H2L)
- No.:
- #4
- pKa:
- >= 3.78 - <= 4.2
- Temp.:
- 20 °C
- Remarks on result:
- other: pKa (H4L/H+H3L)
- No.:
- #5
- pKa:
- >= 0.66 - <= 1.5
- Temp.:
- 20 °C
- Remarks on result:
- other: pKa (H5L/H+H4L)
- Conclusions:
- In total, 2-phosphonobutane-1,2,4-tricarboxylic acid can release 5 protons step by step. Each release is described by one equilibrium constant (pKa). Depending on the value, the acid dissociation constants (pKa values) indicate strong (#5), medium strong (#4, #3, #2) and weak (#1) acids.
The pKa values indicate neither very strong nor very weak acids. - Executive summary:
The calculation of the dissociation constants of 2-phosphonobutane-1,2,4-tricarboxylic acid in water was performed by software ACD ChemSketch ACD/Labs 7.00 Release, Product Version 7.05. Usually the resulting dissociation constants are calculated for 20°C.
2-phosphonobutane-1,2,4-tricarboxylic acid in water can release 5 protons step by step.
Each release is described by one equilibrium reaction or equilibrium constant (pKa):
H5L = H+H4L (pKa = 1.08 ± 0.42)
H4L = H+H3L (pKa = 3.99 ± 0.21)
H3L = H+H2L (pKa = 4.44 ± 0.10)
H2L = H+HL (pKa = 4.99 ± 0.14)
HL = H+L (pKa = 8.59 ± 0.50)
Depending on the pKa value, the acid dissociation constants indicate strong (pKs < 3.8), medium strong (pKs < 7.2) and weak (pKs < 16) acids.
The pKa values indicate neither very strong nor very weak acids.
Statistical factors: +/-0.30
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: CIPAC MT 75.3
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
Test material
- Reference substance name:
- 2-phosphonobutane-1,2,4-tricarboxylic acid
- EC Number:
- 253-733-5
- EC Name:
- 2-phosphonobutane-1,2,4-tricarboxylic acid
- Cas Number:
- 37971-36-1
- Molecular formula:
- C7H11O9P
- IUPAC Name:
- 2-phosphonobutane-1,2,4-tricarboxylic acid
- Test material form:
- liquid
- Remarks:
- aqueous solution of 2-Phosphonobutane-1,2,4-tricarboxylic acid
- Details on test material:
- - Name of test item: Bayhibit AM
Constituent 1
Results and discussion
pH valueopen allclose all
- Key result
- pH value:
- 1.9
- Concentration:
- 1 other: %
- Remarks on result:
- other: equals 0.5% of active ingredient (PBTC); dilution was performed with demineralised water
- Key result
- pH value:
- 0
- Concentration:
- 100 other: %
- Remarks on result:
- other: equals 50.4% of active ingredient (PBTC); here it was undiluted
Applicant's summary and conclusion
- Conclusions:
- The determination of the pH-value was performed according to CIPAC MT 75.3. The determination of the pH value was performed with a pH meter equipped with a calibrated single-rod glass electrode. The pH-value was determined of the 50.4% aqueous solution of 2-Phosphono-1,2,4-butanetricarboxylic acid (PBTC) and of a 1 % solution of this test item (equals 0.5% PBTC) in demineralised water. The following results were received:
pH-value (1% [equals 0.5% PBTC]): 1.9
pH-value (undiluted [equals 50.4% PBTC]): 0.0 - Executive summary:
The determination of the pH-value was performed according to CIPAC MT 75.3. The determination of the pH value was performed with a pH meter equipped with a calibrated single-rod glass electrode. The pH-value was determined of the 50.4% aqueous solution of 2-Phosphono-1,2,4-butanetricarboxylic acid (PBTC) and of a 1 % solution of this test item (equals 0.5% PBTC) in demineralised water. The following results were received:
pH-value (1% [equals 0.5% PBTC]): 1.9
pH-value (undiluted [equals 50.4% PBTC]): 0.0
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