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EC number: 264-859-5 | CAS number: 64381-99-3
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Data is from HYDROWIN v2.00 of EPI suite
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium acetate
- Molecular formula: C30H34N2O5
- Molecular weight : 502.608 g/mol
- Smiles notation : c1c(cc2c(c1)c(c1ccccc1C(O)=O)c1c(cc(N(CC)CC)cc1)[o+]2)N(CC)CC.CC([O-])=O
- InChl: 1S/C28H30N2O3.C2H4O2/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-2(3)4/h9-18H,5-8H2,1-4H3;1H3,(H,3,4)
- Substance type:Organic - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Estimation method (if used):
- HYDROWIN v2.00
- Transformation products:
- not specified
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 16.337 d
- Type:
- other: estimated data
- Remarks on result:
- other: Hydrolysis rate constant is 4.910 L/mol-sec
- Key result
- pH:
- 8
- Temp.:
- 25 °C
- DT50:
- 1.634 d
- Type:
- other: estimated data
- Remarks on result:
- other: Hydrolysis rate constant is 4.910 L/mol-sec
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ4-xanthen-10-ylium acetate was estimated to be 1.634 and 16.337 days at pH 8.0 & 7.0, respectively (at 25 deg C), indicating that it is slow to negligible hydrolysable.
- Executive summary:
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium acetate (CAS No. 64381 -99 -3). The estimated half-life of 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium acetate was estimated to be 1.634 and 16.337 days at pH 8.0 & 7.0, respectively (at 25 deg C), indicating that it is slow to negligible hydrolysable.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : c12OC4=CC(=N(OC(=O)C)(CC)(CC))C=CC4=C(c3c(C(=O)O)cccc3)c1ccc(N(CC)CC)
c2
CHEM : Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate
MOL FOR: C30 H34 N2 O5
MOL WT : 502.62
--------------------------- HYDROWIN v2.00 Results ---------------------------
NOTE: Fragment(s) on this compound are NOT available from the fragment
library. Substitute(s) have been used!!! Substitute R1, R2, R3,
or R4 fragments are marked with double astericks "**".
ESTER: R1-C(=O)-O-R2 R1: -CH3
** R2: -NH2
Kb hydrolysis at atom # 8: 4.910E+000 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 4.910E+000 L/mol-sec
Kb Half-Life at pH 8: 1.634 days
Kb Half-Life at pH 7: 16.337 days
Description of key information
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium acetate (CAS No. 64381 -99 -3). The estimated half-life of 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium acetate was estimated to be 1.634 and 16.337 days at pH 8.0 & 7.0, respectively (at 25 deg C), indicating that it is slow to negligible hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 16.337 d
- at the temperature of:
- 25 °C
Additional information
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium acetate (CAS No. 64381 -99 -3). The estimated half-life of 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium acetate was estimated to be 1.634 and 16.337 days at pH 8.0 & 7.0, respectively (at 25 deg C), indicating that it is slow to negligible hydrolysable.
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