Bis(2,2,6,6-tetramethyl-4-piperidyl) sebacate

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable method

Principles of method if other than guideline:

calculated: SRC - HENRYWIN v3.20: Bond estimation method

GLP compliance:

no

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: The substance is not within the model's applicability domain.

HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 1.59E-012 atm-m3/mole (1.61E-007 Pa-m3/mole)
Group Est: Incomplete
SMILES : O=C(OC(CC(NC1(C)C)(C)C)C1)CCCCCCCCC(=O)OC(CC(NC2(C)C)(C)C)C2
CHEM : Tinuvin 770
MOL FOR: C28 H52 N2 O4
MOL WT : 480.74
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 50 Hydrogen to Carbon (aliphatic) Bonds | | -5.9838
HYDROGEN | 2 Hydrogen to Nitrogen Bonds | | 2.5670
FRAGMENT | 23 C-C | | 2.6750
FRAGMENT | 2 C-CO | | 3.4114
FRAGMENT | 4 C-N | | 5.2040
FRAGMENT | 2 C-O | | 2.1709
FRAGMENT | 2 CO-O | | 0.1429
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 10.187
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 1.59E-012 atm-m3/mole
= 6.49E-011 unitless
= 1.61E-007 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 8 CH3 (X) | | -4.96
| 10 CH2 (C)(C) | | -1.50
| 2 CH2 (C)(CO) | | -0.30
| 2 CH (C)(C)(O) | | 0.24
| 2 CO (C)(O) | | 8.18
5
| 2 O (C)(CO) | | -1.06
| 2 N-H (C)(C) | | 8.74
| MISSING Value for: C (N)(C)(C)(C)
| MISSING Value for: C (C)(C)(C)(N)
| MISSING Value for: C (N)(C)(C)(C)
| MISSING Value for: C (C)(C)(C)(N)
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 9.34
--------+-----------------------------------------------+------------+--------
For Henry LC Comparison Purposes:
Exper Database: none available
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.671E-009 atm-m3/mole (8.786E-004 Pa-m3/mole)
VP: 3.73E-010 mm Hg (source: MPBPVP)
WS: 0.0272 mg/L (source: WSKOWWIN)

Executive summary:

Henry´s Law constant (HLC) using HENRYWIN v3.2: Estimation Domain (QPRF)

 

According to the User Guide Help currently there is no universally accepted definition of the model domain. However, users may wish to consider the possibility that estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given bond or correction factor than the maximum for all training set compounds.

 

The dataset used for regression the Bond and Group contribution methods via least-square analysis consisted of 442 compounds (see User Guide Help, Appendix G).

 

Estimation Domain: Molecular Weight:

Range for the 442 compound dataset:

- Minimum = 26.04

- Maximum=451.47

- Average = 144.64

 

The substance has a molecular weight of 480,47 g/mol which is not in the range of the method´s dataset.

 

Estimation Domain: Bond Contribution Values and Bond Method Correction Factors:

Appendix D and Appendix E give for each bond contribution and correction factor used in regressing the Bond Methodology the maximum number of instances of that bond or correction factor in any of the training set compounds (see User Guide Help, Appendix D and E).

All Bonds and Correction factors were identified by the model and assigned with bond contribution/correction values. No method (Bond or Group contribution method) yields an estimate resulting in “Missing Fragments”.

The number of bonds and correction factors of the substance did exceed the maximum number of instances of each bond and factor occurring in any single compound of the training data set.

Based on these data the assessment for the substance can still be considered to be accurate.

 

 

References:

User Guide Help. On-Line HENRYWIN™User's Guide: Appendix E: Bond Method Correction Factors Used by HENRYWIN.

User Guide Help. On-Line HENRYWIN™User's Guide: Appendix D: Bond Method Contribution Values used by HENRYWIN.

User Guide Help. On-Line HENRYWIN™User's Guide: Appendix G. Chemicals Used to Derive Bond Contribution Values & Correction Factors.

 

Identified number of bonds and correction factors for the current substance.

 

Model: HENRYWIN 3.20
Substance: Tinuvin 770
CAS-#: 52829-07-9
SMILES: O=C(OC(CC(NC1(C)C)(C)C)C1)CCCCCCCCC(=O)OC(CC(NC2(C)C)(C)C)C2
HLC Appendix D, Table D-1
Bond	Coefficient Value	No. Compounds in Training Set containing the Bond	Maximum No. of instances of each Bond occurring in any single compound	Comment	No. of instances of each bond found for the current substance
C-H	-0,119677	284	27	Hydrogen bond	50
N-H	1,283513	16	4	Hydrogen bond	2
C-C	0,116304	200	9		23
C-CO	1,70572	41	2		2
C-N	1,300997	20	3		4
C-O	1,085473	83	4		2
CO-O	0,071447	36	2		2

Description of key information

From the water surface, the substance will not evaporate into the atmosphere.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):

0

at the temperature of:

25 °C

Additional information

Henry´s law constant  was estimated by SRC HENRYWIN v3.20 (BASF SE, 2010).