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Hexoprenaline
3215-70-1 | DTXSID7048322

Searched by CAS-RN: Found 1 result for '3215-70-1'.

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Intrinsic Properties

Molecular Formula: C22H32N2O6

Average Mass: 420.506 g/mol

Monoisotopic Mass: 420.226037 g/mol

Structural Identifiers

IUPAC Name: 4,4'-{Hexane-1,6-diylbis[azanediyl(1-hydroxyethane-2,1-diyl)]}di(benzene-1,2-diol)

SMILES: OC(CNCCCCCCNCC(O)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

InChI String: InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2

InChIKey: OXLZNBCNGJWPRV-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/DTXSID7048322 (accessed June 21, 2018), Hexoprenaline

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.62e-01 (5)

-

1.58e-01

-

-1.28 to 1.18

-

Water Solubility

-

4.66e-02 (4)

-

3.12e-02

-

8.31e-04 to 1.23e-01

mol/L

Density

-

1.38 (2)

-

1.38

-

1.30 to 1.45

g/cm^3

Flash Point

-

267 (2)

-

267

-

186 to 348

°C

Melting Point

-

197 (4)

-

174

-

166 to 276

°C

Boiling Point

-

517 (5)

-

518

-

354 to 708

°C

Surface Tension

-

66.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.47e-11 (4)

-

8.73e-13

-

0.0 to 1.37e-10

mmHg

LogKoa: Octanol-Air

-

9.57 (1)

- - - - -

Henry's Law

-

2.01e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

115 (1)

- - - -

cm^3

Molar Volume

-

323 (1)

- - - -

cm^3

Polarizability

-

45.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.62e-01 (5)

1.58e-01

-1.28 to 1.18

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.64

Not Available

Not Available

NICEATM

1.18

Not Available

Available

ACD/Labs Consensus

1.58e-01

Not Available

Not Available

ACD/Labs

1.06e-01

Not Available

Not Available

OPERA

-1.28

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.66e-02 (4)

3.12e-02

8.31e-04 to 1.23e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.98e-02 mol/L

Not Available

Not Available

NICEATM

1.23e-01 mol/L

Not Available

Available

TEST

2.61e-03 mol/L

TEST Report

Not Available

OPERA

8.31e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.38 (2)

1.38

1.30 to 1.45

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.30 g/cm^3

Not Available

Not Available

TEST

1.45 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

267 (2)

267

186 to 348

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

186 °C

Not Available

Not Available

TEST

348 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

197 (4)

174

166 to 276

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

276 °C

Not Available

Not Available

NICEATM

166 °C

Not Available

Available

TEST

181 °C

TEST Report

Not Available

OPERA

166 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

517 (5)

518

354 to 708

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

635 °C

Not Available

Not Available

NICEATM

354 °C

Not Available

Available

ACD/Labs

708 °C

Not Available

Not Available

TEST

518 °C

TEST Report

Not Available

OPERA

371 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.47e-11 (4)

8.73e-13

0.0 to 1.37e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.07e-13 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

TEST

1.54e-12 mmHg

TEST Report

Not Available

OPERA

1.37e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.57

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.01e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.01e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

115 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

323 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

323 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

45.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

22400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.33e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

11.9 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.19e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.22 (3)

-

5.89e-01

-

3.00e-02 to 24.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

22400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

22400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.33e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.33e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

11.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.9 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.19e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.19e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.22 (3)

5.89e-01

3.00e-02 to 24.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.00e-02

Not Available

Available

TEST

5.89e-01

TEST Report

Not Available

OPERA

24.0

OPERA Model Report

Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Hexoprenaline
4,4'-{Hexane-1,6-diylbis[azanediyl(1-hydroxyethane-2,1-diyl)]}di(benzene-1,2-diol)
1,2-Benzenediol, 4,4'-[1,6-hexanediylbis[imino(1-hydroxy-2,1-ethanediyl)]]bis-
3215-70-1 Active CAS-RN
1,12-Bis(3,4-dihydroxyphenyl)-3,10-diaza-1,12-dodecandiol
alpha,alpha'-(Hexamethylenebis(iminomethylene))bis(3,4-dihydroxybenzylalcohol)
Esoprenalina
Hexoprenalino
Hexoprenalinum
UNII-G9L6B3W684 FDA Registry Number
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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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