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EC number: 220-816-2
CAS number: 2906-12-9
The substance is within the applicability domain of the
Program (v1.68) Results:
1.68 estimate): 0.49
LOGKOW FRAGMENT DESCRIPTION
-CH3 [aliphatic carbon]
-CH2- [aliphatic carbon]
-CH [aliphatic carbon]
-O- [oxygen, aliphatic attach]
-NH2 [aliphatic attach]
Log Kow = 0.4869
2) Assessment of estimation domain (molecular weight,
fragments, correction factors):
Applicability Domain of KOWWIN v1.68
2906 -12 -9
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
[oxygen, aliphatic attach]
Part 2: Correction Factors
Correction Factor Descriptor
No. of instances of each correction factor for the current substance
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