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Hexamidine [INN:BAN:DCF]
3811-75-4 | DTXSID60191524

Searched by Approved Name: Found 1 result for 'Hexamidine [INN:BAN:DCF]'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C20H26N4O2

Average Mass: 354.454 g/mol

Monoisotopic Mass: 354.205576 g/mol

Structural Identifiers

IUPAC Name: 4,4'-[Hexane-1,6-diylbis(oxy)]di(benzene-1-carboximidamide)

SMILES: NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

InChI String: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)

InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID60191524 (accessed April 24, 2018), Hexamidine [INN:BAN:DCF]

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.85 (5)

-

2.97

-

2.25 to 3.28

-

Water Solubility

-

3.34e-03 (3)

-

9.97e-04

-

2.58e-05 to 9.00e-03

mol/L

Flash Point

-

266 (2)

-

266

-

246 to 286

°C

Melting Point

-

208 (4)

-

210

-

190 to 221

°C

Boiling Point

-

424 (4)

-

439

-

269 to 549

°C

Vapor Pressure

-

3.60e-10 (3)

-

7.47e-11

-

4.35e-12 to 1.00e-09

mmHg

LogKoa: Octanol-Air

-

9.41 (1)

- - - - -

Henry's Law

-

6.13e-12 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.85 (5)

2.97

2.25 to 3.28

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.28

Not Available

Not Available

NICEATM

2.25

Not Available

Available

ACD/Labs Consensus

2.77

Not Available

Not Available

ACD/Labs

3.00

Not Available

Not Available

OPERA

2.97

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.34e-03 (3)

9.97e-04

2.58e-05 to 9.00e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.58e-05 mol/L

Not Available

Not Available

NICEATM

9.97e-04 mol/L

Not Available

Available

OPERA

9.00e-03 mol/L

OPERA Model Report

Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

266 (2)

266

246 to 286

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

286 °C

Not Available

Not Available

TEST

246 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

208 (4)

210

190 to 221

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

221 °C

Not Available

Not Available

NICEATM

190 °C

Not Available

Available

OPERA

209 °C

OPERA Model Report

Available

TEST

211 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

424 (4)

439

269 to 549

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

519 °C

Not Available

Not Available

NICEATM

359 °C

Not Available

Available

ACD/Labs

549 °C

Not Available

Not Available

OPERA

269 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.60e-10 (3)

7.47e-11

4.35e-12 to 1.00e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.47e-11 mmHg

Not Available

Available

ACD/Labs

4.35e-12 mmHg

Not Available

Not Available

OPERA

1.00e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.13e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.13e-12 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

5230 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.30 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.79e-01 (1)

- - - -

days

Bioconcentration Factor

-

651 (2)

-

651

-

54.0 to 1250

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

5230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5230 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.30 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.79e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.79e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

651 (2)

651

54.0 to 1250

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1250

Not Available

Available

OPERA

54.0

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Hexamidine [INN:BAN:DCF]
4,4'-[Hexane-1,6-diylbis(oxy)]di(benzene-1-carboximidamide)
Benzenecarboximidamide, 4,4'-[1,6-hexanediylbis(oxy)]bis-
3811-75-4 Active CAS-RN
4,4'-(1,6-Hexanediylbis(oxy))bis-benzenecarboximidamide
Hexamidina
Hexamidinum
UNII-3483C2H13H FDA Registry Number
4,4'-(Hexamethylenedioxy)dibenzamidine
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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