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Benzoic acid, 4-bromo-, 4-(dihexylamino)-2-butynyl ester
130444-11-0 | DTXSID60156557

Searched by CAS-RN: Found 1 result for '130444-11-0'.

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Intrinsic Properties

Molecular Formula: C23H34BrNO2

Average Mass: 436.434 g/mol

Monoisotopic Mass: 435.177292 g/mol

Structural Identifiers

IUPAC Name: 4-(Dihexylamino)but-2-yn-1-yl 4-bromobenzoate

SMILES: CCCCCCN(CCCCCC)CC#CCOC(=O)C1=CC=C(Br)C=C1

InChI String: InChI=1S/C23H34BrNO2/c1-3-5-7-9-17-25(18-10-8-6-4-2)19-11-12-20-27-23(26)21-13-15-22(24)16-14-21/h13-16H,3-10,17-20H2,1-2H3

InChIKey: ITOCWWFNHVQLBN-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/DTXSID60156557 (accessed April 22, 2018), Benzoic acid, 4-bromo-, 4-(dihexylamino)-2-butynyl ester

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

-

7.28 (5)

-

7.59

-

5.69 to 8.86

-

Water Solubility

-

1.38e-06 (4)

-

6.98e-07

-

1.39e-08 to 4.10e-06

mol/L

Density

-

1.14 (2)

-

1.14

-

1.14

g/cm^3

Flash Point

-

249 (2)

-

249

-

235 to 263

°C

Melting Point

-

118 (4)

-

110

-

56.7 to 194

°C

Boiling Point

-

433 (5)

-

460

-

328 to 512

°C

Surface Tension

-

38.4 (2)

-

38.4

-

36.2 to 40.6

dyn/cm

Thermal Conductivity

-

141 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.22e-07 (4)

-

5.01e-08

-

1.36e-10 to 2.79e-06

mmHg

Viscosity

-

29.0 (1)

- - - -

cP

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

8.39e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

117 (1)

- - - -

cm^3

Molar Volume

-

382 (1)

- - - -

cm^3

Polarizability

-

46.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.28 (5)

7.59

5.69 to 8.86

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.59

Not Available

Not Available

NICEATM

6.34

Not Available

Available

ACD/Labs Consensus

7.94

Not Available

Not Available

ACD/Labs

8.86

Not Available

Not Available

OPERA

5.69

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.38e-06 (4)

6.98e-07

1.39e-08 to 4.10e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.39e-08 mol/L

Not Available

Not Available

NICEATM

4.10e-06 mol/L

Not Available

Available

OPERA

6.25e-07 mol/L

OPERA Model Report

Available

TEST

7.71e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (2)

1.14

1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.14 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

249 (2)

249

235 to 263

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

263 °C

Not Available

Not Available

TEST

235 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

118 (4)

110

56.7 to 194

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

194 °C

Not Available

Not Available

NICEATM

104 °C

Not Available

Available

TEST

56.7 °C

TEST Report

Not Available

OPERA

117 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

433 (5)

460

328 to 512

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

460 °C

Not Available

Not Available

NICEATM

328 °C

Not Available

Available

ACD/Labs

512 °C

Not Available

Not Available

TEST

471 °C

TEST Report

Not Available

OPERA

392 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.4 (2)

38.4

36.2 to 40.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.6 dyn/cm

Not Available

Not Available

TEST

36.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

141 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

141 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.22e-07 (4)

5.01e-08

1.36e-10 to 2.79e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.48e-08 mmHg

Not Available

Available

ACD/Labs

1.36e-10 mmHg

Not Available

Not Available

TEST

6.53e-08 mmHg

TEST Report

Not Available

OPERA

2.79e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

29.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

29.0 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.39e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.39e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

117 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

117 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

382 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

382 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

46.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

11100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.55e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.94 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.84 (1)

- - - -

days

Bioconcentration Factor

-

304 (2)

-

304

-

301 to 307

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

11100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.55e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.55e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.94 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.94 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.84 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

304 (2)

304

301 to 307

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

307

Not Available

Available

OPERA

301

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 4-bromo-, 4-(dihexylamino)-2-butynyl ester
4-(Dihexylamino)but-2-yn-1-yl 4-bromobenzoate
Benzoic acid, 4-bromo-, 4-(dihexylamino)-2-butyn-1-yl ester
130444-11-0 Active CAS-RN
BRN 4759181
4-(Dihexylamino)-2-butynyl 4-bromobenzoate
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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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