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RDEA 806
1004523-72-1 | DTXSID50143299

Searched by CAS-RN: Found 1 result for '1004523-72-1'.

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Intrinsic Properties

Molecular Formula: C24H18BrClN4O3S

Average Mass: 557.85 g/mol

Monoisotopic Mass: 555.997152 g/mol

Structural Identifiers

IUPAC Name: 4-(2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-chlorobenzoic acid

SMILES: OC(=O)C1=CC(Cl)=C(NC(=O)CSC2=NN=C(Br)N2C2=CC=C(C3CC3)C3=CC=CC=C23)C=C1

InChI String: InChI=1S/C24H18BrClN4O3S/c25-23-28-29-24(34-12-21(31)27-19-9-7-14(22(32)33)11-18(19)26)30(23)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13H,5-6,12H2,(H,27,31)(H,32,33)

InChIKey: MPNGLQDRSJNLPL-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/DTXSID50143299 (accessed July 19, 2018), RDEA 806

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

-

5.37 (5)

-

5.78

-

2.56 to 8.16

-

Water Solubility

-

5.78e-05 (4)

-

6.64e-08

-

6.24e-09 to 2.31e-04

mol/L

Density

-

1.72 (2)

-

1.72

-

1.70 to 1.74

g/cm^3

Flash Point

-

385 (1)

- - - -

°C

Melting Point

-

247 (4)

-

232

-

193 to 332

°C

Boiling Point

-

522 (4)

-

502

-

327 to 756

°C

Surface Tension

-

66.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.86e-10 (3)

-

1.47e-12

-

1.97e-16 to 5.56e-10

mmHg

LogKoa: Octanol-Air

-

9.75 (1)

- - - - -

Henry's Law

-

1.26e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.77 (1)

- - - - -

Molar Refractivity

-

136 (1)

- - - -

cm^3

Molar Volume

-

329 (1)

- - - -

cm^3

Polarizability

-

53.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.37 (5)

5.78

2.56 to 8.16

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.78

Not Available

Not Available

NICEATM

2.56

Not Available

Available

ACD/Labs Consensus

6.09

Not Available

Not Available

ACD/Labs

8.16

Not Available

Not Available

OPERA

4.25

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.78e-05 (4)

6.64e-08

6.24e-09 to 2.31e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.24e-09 mol/L

Not Available

Not Available

NICEATM

8.63e-09 mol/L

Not Available

Available

OPERA

2.31e-04 mol/L

OPERA Model Report

Available

TEST

1.24e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.72 (2)

1.72

1.70 to 1.74

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.70 g/cm^3

Not Available

Not Available

TEST

1.74 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

385 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

385 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

247 (4)

232

193 to 332

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

332 °C

Not Available

Not Available

NICEATM

209 °C

Not Available

Available

OPERA

193 °C

OPERA Model Report

Available

TEST

255 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

522 (4)

502

327 to 756

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

756 °C

Not Available

Not Available

NICEATM

327 °C

Not Available

Available

OPERA

377 °C

OPERA Model Report

Available

TEST

627 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.86e-10 (3)

1.47e-12

1.97e-16 to 5.56e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.47e-12 mmHg

Not Available

Available

OPERA

5.56e-10 mmHg

OPERA Model Report

Available

TEST

1.97e-16 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.75

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.26e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.26e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.77

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

136 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

329 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

329 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

53.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

246000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.49e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.99 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.03e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.9 (3)

-

13.6

-

2.65 to 16.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

246000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

246000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.49e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.49e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.99 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.99 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.03e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.03e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.9 (3)

13.6

2.65 to 16.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.65

Not Available

Available

OPERA

16.5

OPERA Model Report

Available

TEST

13.6

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
RDEA 806
4-(2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-chlorobenzoic acid
Benzoic acid, 4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chloro-
1004523-72-1 Active CAS-RN
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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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