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EC number: 270-128-1
CAS number: 68411-46-1
The molecular weight of the substance is within range of training and validation set.
1. KOWWIN Program (v1.68) Results:
MOL FOR: C20 H27 N1
MOL WT : 281.44
CHEM: Group A: para Di-tert.-butyl-diphenylamine
Log Kow(version 1.68 estimate): 7.11
LOGKOW FRAGMENT DESCRIPTION
-CH3 [aliphatic carbon]
-N- [aliphatic N, two aromatic attach]
-tert Carbon [3 or more carbon attach]
Log Kow = 7.1103
CHEM: Group A: para Mono-tert.-octyl-diphenylamine
Log Kow(version 1.68 estimate): 7.05
-CH2- [aliphatic carbon]
Log Kow = 7.0541
2. Applicability Domain of KOWWIN v1.68
para DTBDA, representative constituent of group A
Assessment of molecular weight
Molecular weight within range of training and validation set.
Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).
Max = maximum number of the fragment or correction factor that occurs in any individual compound
Number = the number of individual compounds having the fragment or correction factor in the dataset
The training dataset includes a total of 2447 compounds.
The validation dataset includes a total of 10946 compounds.
Part 1: Fragments
No. of instances of each fragment for the current substance
[aliphatic N, two aromatic attach]
[3 or more carbon attach]
Part 2: Correction Factors
Not applicable as no correction factors were used.
MOL FOR: C24 H35 N1
MOL WT : 337.55
CHEM: para Tri-tert.-butyl-diphenylamine
Log Kow(version 1.68 estimate): 9.02
Log Kow = 9.0198
CHEM: para Mono-tert.-butyl-mono-tert.-octyl-diphenylamine
Log Kow(version 1.68 estimate): 8.96
Log Kow = 8.9636
para Tri-tert.-butyl-diphenylamine, representative constituent of group B
Log Kow(version 1.68 estimate): 10.82
CHEM : Group C: para Di-tert.-octyl-diphenylamine
MOL FOR: C28 H43 N1
MOL WT : 393.66
Log Kow = 10.8169
para Di-tert.-octyl-diphenylamine, representative constituent of group C
Log Kow(version 1.68 estimate): 5.20
CHEM : Group D: Tert-butyl-diphenylamine
MOL FOR: C16 H19 N1
MOL WT : 225.34
Log Kow = 5.2008
tert-butyl-diphenylamine, representative constituent of group D
Not applicable as no correction factors were used
Calculated log Pow= >5 at 25°C
The result given above is related to 4 main
representative constituents of test substance:
log Pow of group A= 7.1
log Pow of group B= 9.0
log Pow of group C= 10.8
log Pow of group D= 5.2 (tert-butyl-diphenylamine)
Since the substance is a UVCB thus the log Pow values on representative selection constituents have been individually calculated using recommended software program KOWWIN module (v.1.68) of software EPI Suite (v.4.11).
The molecular weight of the substance is within range of training and validation set and the substance is within the applicability domain of the model.
It can be summarized that the partition coefficient of test substance was calculated to be log Pow= >5 at 25°C.
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