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Physical & Chemical properties

Partition coefficient

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Administrative data

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Reference
Endpoint:
partition coefficient
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 modelling databases
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-Chloro-6,7-dimethoxyquinazolin-4-amine.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material : 2-chloro-6,7-dimethoxyquinazolin-4-amine
- Molecular formula : C10H10ClN3O2
- Molecular weight : 239.661 g/mol
- Smiles notation : n1c(c2cc(OC)c(cc2nc1Cl)OC)N
- InChl : 1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
1.498
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 1.5.

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 1.50

SMILES : c12nc(CL)nc(N)c1cc(OC)c(OC)c2

CHEM :

MOL FOR: C10 H10 CL1 N3 O2

MOL WT : 239.66

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946

Frag | 8 | Aromatic Carbon | 0.2940 | 2.3520

Frag | 2 | Aromatic Nitrogen |-0.7324 | -1.4648

Frag | 1 | -CL [chlorine, aromatic attach] | 0.6445 | 0.6445

Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170

Frag | 2 | -O- [oxygen, one aromatic attach] |-0.4664 | -0.9328

Factor| 1 | Arom nitrogens-> Amino (fused ring) correc| 1.0093 | 1.0093

Factor| 1 | Ring reaction -> 1,2-dialkyloxy |-0.5168 | -0.5168

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 1.4980

Conclusions:
The partition coefficient value of the substance 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 1.5.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-Chloro-6,7-dimethoxyquinazolin-4-amine (CAS no. 23680 -64 -4). The partition coefficient (log Pow) value of the substance 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 1.5. Based on the estimated value, the test substance

2-Chloro-6,7-dimethoxyquinazolin-4-amine can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from modeling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance 2 -Chloro-6,7 -dimethoxyquinazolin-4 -amine was estimated to be 1.5. On the basis of this value, chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.5
at the temperature of:
25 °C

Additional information

Based on the available data from modeling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance 2 -Chloro-6,7 -dimethoxyquinazolin-4 -amine was estimated to be 1.5. On the basis of this value, chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine can be considered to be hydrophilic in nature.