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N-Succinimidyl ((bromoacetyl)amino)benzoate
94987-16-3 | DTXSID30241707

Searched by CAS-RN: Found 1 result for '94987-16-3'.

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Intrinsic Properties

Molecular Formula: C13H11BrN2O5

Average Mass: 355.144 g/mol

Monoisotopic Mass: 353.985134 g/mol

Structural Identifiers

IUPAC Name: 2-Bromo-N-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)acetamide

SMILES: BrCC(=O)NC1=CC=C(C=C1)C(=O)ON1C(=O)CCC1=O

InChI String: InChI=1S/C13H11BrN2O5/c14-7-10(17)15-9-3-1-8(2-4-9)13(20)21-16-11(18)5-6-12(16)19/h1-4H,5-7H2,(H,15,17)

InChIKey: HILSSQSNVVIMJC-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/DTXSID30241707 (accessed May 21, 2018), N-Succinimidyl ((bromoacetyl)amino)benzoate

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

-

4.23e-01 (5)

-

4.33e-01

-

-0.510 to 1.79

-

Water Solubility

-

2.24e-03 (4)

-

2.28e-03

-

3.63e-04 to 4.05e-03

mol/L

Density

-

1.64 (2)

-

1.64

-

1.57 to 1.71

g/cm^3

Flash Point

-

286 (1)

- - - -

°C

Melting Point

-

167 (4)

-

151

-

113 to 250

°C

Boiling Point

-

417 (4)

-

376

-

336 to 580

°C

Surface Tension

-

70.3 (1)

- - - -

dyn/cm

Thermal Conductivity

-

153 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.69e-09 (3)

-

1.26e-09

-

1.57e-10 to 3.66e-09

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

7.37e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

74.6 (1)

- - - -

cm^3

Molar Volume

-

208 (1)

- - - -

cm^3

Polarizability

-

29.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.23e-01 (5)

4.33e-01

-0.510 to 1.79

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.510

Not Available

Not Available

NICEATM

1.79

Not Available

Available

ACD/Labs Consensus

4.58e-01

Not Available

Not Available

ACD/Labs

-0.0600

Not Available

Not Available

OPERA

4.33e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.24e-03 (4)

2.28e-03

3.63e-04 to 4.05e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.16e-03 mol/L

Not Available

Not Available

NICEATM

3.63e-04 mol/L

Not Available

Available

OPERA

4.05e-03 mol/L

OPERA Model Report

Available

TEST

2.39e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.64 (2)

1.64

1.57 to 1.71

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71 g/cm^3

Not Available

Not Available

TEST

1.57 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

286 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

286 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

167 (4)

151

113 to 250

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

250 °C

Not Available

Not Available

NICEATM

113 °C

Not Available

Available

OPERA

147 °C

OPERA Model Report

Available

TEST

156 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

417 (4)

376

336 to 580

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

580 °C

Not Available

Not Available

NICEATM

336 °C

Not Available

Available

OPERA

355 °C

OPERA Model Report

Available

TEST

396 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

70.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.3 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

153 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.69e-09 (3)

1.26e-09

1.57e-10 to 3.66e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.26e-09 mmHg

Not Available

Available

OPERA

3.66e-09 mmHg

OPERA Model Report

Available

TEST

1.57e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.37e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

74.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

208 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

208 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

56.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.11e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.93e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.29 (3)

-

1.22

-

3.13e-01 to 2.35

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

56.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

56.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.11e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.93e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.93e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.29 (3)

1.22

3.13e-01 to 2.35

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.22

Not Available

Available

OPERA

2.35

OPERA Model Report

Available

TEST

3.13e-01

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-Succinimidyl ((bromoacetyl)amino)benzoate
2-Bromo-N-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)acetamide
Acetamide, 2-bromo-N-[4-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-
94987-16-3 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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