Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Estimated data generated using the EPI Suite model developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: MCI Method

Media:

soil

Specific details on test material used for the study:

- Name of test material (IUPAC name): Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate
- Common name: Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate
- Molecular formula: C21H21N3O2
- Molecular weight: 347.416 g/mol
- Smiles notation: N=C1C=C\C(C=C1)=C(\c1ccc(N)cc1)c1ccc(N)cc1.C(C)(=O)O
- InChl: 1S/C19H17N3.C2H4O2/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;1-2(3)4/h1-12,20H,21-22H2;1H3,(H,3,4)
- Substance type: Organic
-Physical state: solid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

124 900 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc=5.0967 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : N=C(C=CC(C=1)=C(c(ccc(N)c2)c2)c(ccc(N)c3)c3)C1

CHEM : Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)m

ethyl]-, monoacetate

MOL FOR: C19 H17 N3

MOL WT : 287.37

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 10.631

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.1418

Fragment Correction(s):

2 Nitrogen to non-fused aromatic ring ... : -1.0450

Corrected Log Koc .................................. : 5.0967

Estimated Koc: 1.249e+005 L/kg <===========

Conclusions:

The soil Adsorption Coefficient i.e Koc value of 2-benzylideneheptanal was estimated as 124900.0 L/kg (log Koc = 5.0967) by means of MCI method.The results indicate that the chemical 2-benzylideneheptanal is likely to to show very strong sorption to soil and sediment and show negligible migration to groundwater.

Executive summary:

The soil adsorption coefficient i.e Koc value of 2-benzylideneheptanal (CAS No. 6035 -94 -5) was estimated to be 124900.0 L/kg (log Koc= 5.0967) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-benzylideneheptanal is likely to to show very strong sorption to soil and sediment and show negligible migration to groundwater.

Description of key information

The soil adsorption coefficient i.e Koc value of 2-benzylideneheptanal (CAS No. 6035 -94 -5) was estimated to be 124900.0 L/kg (log Koc= 5.0967) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-benzylideneheptanal is likely to to show very strong sorption to soil and sediment and show negligible migration to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

124 900

Additional information

The soil adsorption coefficient i.e Koc value of 2-benzylideneheptanal (CAS No. 6035 -94 -5) was estimated to be 124900.0 L/kg (log Koc= 5.0967) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-benzylideneheptanal is likely to to show very strong sorption to soil and sediment and show negligible migration to groundwater.

[LogKoc: 5.0967]