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7-Bromo-3-hydroxy-N-(3-(morpholin-4-yl)propyl)naphthalene-2-carboxamide
10155-48-3 | DTXSID10143992

Searched by CAS-RN: Found 1 result for '10155-48-3'.

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Intrinsic Properties

Molecular Formula: C18H21BrN2O3

Average Mass: 393.281 g/mol

Monoisotopic Mass: 392.073556 g/mol

Structural Identifiers

IUPAC Name: 7-Bromo-3-hydroxy-N-[3-(morpholin-4-yl)propyl]naphthalene-2-carboxamide

SMILES: OC1=C(C=C2C=C(Br)C=CC2=C1)C(=O)NCCCN1CCOCC1

InChI String: InChI=1S/C18H21BrN2O3/c19-15-3-2-13-12-17(22)16(11-14(13)10-15)18(23)20-4-1-5-21-6-8-24-9-7-21/h2-3,10-12,22H,1,4-9H2,(H,20,23)

InChIKey: PVZXJTNWDZNFJH-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/DTXSID10143992 (accessed July 21, 2018), 7-Bromo-3-hydroxy-N-(3-(morpholin-4-yl)propyl)naphthalene-2-carboxamide

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

-

2.86 (5)

-

3.18

-

1.78 to 3.37

-

Water Solubility

-

7.50e-05 (4)

-

4.98e-05

-

3.22e-05 to 1.68e-04

mol/L

Density

-

1.44 (2)

-

1.44

-

1.42 to 1.47

g/cm^3

Flash Point

-

304 (2)

-

304

-

291 to 317

°C

Melting Point

-

210 (4)

-

208

-

190 to 235

°C

Boiling Point

-

473 (5)

-

479

-

337 to 600

°C

Surface Tension

-

53.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.10e-09 (4)

-

9.90e-10

-

5.43e-15 to 2.43e-09

mmHg

LogKoa: Octanol-Air

-

9.51 (1)

- - - - -

Henry's Law

-

2.06e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

98.2 (1)

- - - -

cm^3

Molar Volume

-

276 (1)

- - - -

cm^3

Polarizability

-

38.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.86 (5)

3.18

1.78 to 3.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.37

Not Available

Not Available

NICEATM

1.78

Not Available

Available

ACD/Labs Consensus

3.20

Not Available

Not Available

ACD/Labs

3.18

Not Available

Not Available

OPERA

2.80

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.50e-05 (4)

4.98e-05

3.22e-05 to 1.68e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.33e-05 mol/L

Not Available

Not Available

NICEATM

3.22e-05 mol/L

Not Available

Available

TEST

1.68e-04 mol/L

TEST Report

Not Available

OPERA

5.63e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (2)

1.44

1.42 to 1.47

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.42 g/cm^3

Not Available

Not Available

TEST

1.47 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

304 (2)

304

291 to 317

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

317 °C

Not Available

Not Available

TEST

291 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

210 (4)

208

190 to 235

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

235 °C

Not Available

Not Available

NICEATM

208 °C

Not Available

Available

TEST

190 °C

TEST Report

Not Available

OPERA

208 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

473 (5)

479

337 to 600

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

549 °C

Not Available

Not Available

NICEATM

337 °C

Not Available

Available

ACD/Labs

600 °C

Not Available

Not Available

TEST

479 °C

TEST Report

Not Available

OPERA

401 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.10e-09 (4)

9.90e-10

5.43e-15 to 2.43e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.92e-12 mmHg

Not Available

Available

ACD/Labs

5.43e-15 mmHg

Not Available

Not Available

TEST

2.43e-09 mmHg

TEST Report

Not Available

OPERA

1.98e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.51

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.06e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.06e-08 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

98.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

98.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

276 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

276 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.74e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.18 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.73e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.73 (3)

-

7.16

-

1.20e-02 to 19.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.18 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.73e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.73 (3)

7.16

1.20e-02 to 19.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.20e-02

Not Available

Available

TEST

7.16

TEST Report

Not Available

OPERA

19.0

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
7-Bromo-3-hydroxy-N-(3-(morpholin-4-yl)propyl)naphthalene-2-carboxamide
7-Bromo-3-hydroxy-N-[3-(morpholin-4-yl)propyl]naphthalene-2-carboxamide
2-Naphthalenecarboxamide, 7-bromo-3-hydroxy-N-[3-(4-morpholinyl)propyl]-
10155-48-3 Active CAS-RN
EINECS 233-427-8
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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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